1-but-2-ynoxy-4-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene

C217H298F6O13S4 — CID 158829511

IUPAC1-but-2-ynoxy-4-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene
SMILESCC#CCOc1ccc(C(C)C)cc1.CC(C)Oc1ccc(C(C)C)cc1.CC(C)c1ccc(CO)cc1.CC(C)c1ccc(CS)cc1.CC(C)c1ccc(O)cc1.CC(C)c1cccc(CO)c1.CC(C)c1cccc(CS)c1.CC(C)c1cccc(O)c1.CC(C)c1ccccc1O.CC(C)c1ccccc1OC(F)(F)F.CC(C)c1ccccc1SC(F)(F)F.CCCOc1ccc(C(C)C)cc1.CCOc1ccc(C(C)C)cc1.CCOc1cccc(C(C)C)c1.CCOc1ccccc1C(C)C.COc1ccccc1C(C)C.CSc1ccccc1C(C)C.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C13H16O.2C12H18O.3C11H16O.C10H11F3O.C10H11F3S.3C10H14O.3C10H14S.4C10H14.3C9H12O/c1-4-5-10-14-13-8-6-12(7-9-13)11(2)3;1-9(2)11-5-7-12(8-6-11)13-10(3)4;1-4-9-13-12-7-5-11(6-8-12)10(2)3;1-4-12-11-7-5-10(6-8-11)9(2)3;1-4-12-11-7-5-6-10(8-11)9(2)3;1-4-12-11-8-6-5-7-10(11)9(2)3;2*1-7(2)8-5-3-4-6-9(8)14-10(11,12)13;1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)10-5-3-4-9(6-10)7-11;1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)10-5-3-4-9(6-10)7-11;2*1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10/h6-9,11H,10H2,1-3H3;5-10H,1-4H3;5-8,10H,4,9H2,1-3H3;3*5-9H,4H2,1-3H3;2*3-7H,1-2H3;4-8H,1-3H3;2*3-6,8,11H,7H2,1-2H3;4-8H,1-3H3;2*3-6,8,11H,7H2,1-2H3;4*4-8H,1-3H3;3*3-7,10H,1-2H3
InChIKeyIWWFYNOGMLFBEF-UHFFFAOYSA-N
MW3357.01 g/mol
LogP65.62
Rot. Bonds42

About 1-but-2-ynoxy-4-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene

1-but-2-ynoxy-4-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene (PubChem CID 158829511) has the molecular formula C217H298F6O13S4 and a molecular weight of 3357.01 g/mol. Its IUPAC name is 1-but-2-ynoxy-4-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-but-2-ynoxy-4-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene
PubChem CID158829511
Molecular FormulaC217H298F6O13S4
Molecular Weight3357.01 g/mol
Exact Mass3354.14
IUPAC Name1-but-2-ynoxy-4-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene
SMILESCC#CCOc1ccc(C(C)C)cc1.CC(C)Oc1ccc(C(C)C)cc1.CC(C)c1ccc(CO)cc1.CC(C)c1ccc(CS)cc1.CC(C)c1ccc(O)cc1.CC(C)c1cccc(CO)c1.CC(C)c1cccc(CS)c1.CC(C)c1cccc(O)c1.CC(C)c1ccccc1O.CC(C)c1ccccc1OC(F)(F)F.CC(C)c1ccccc1SC(F)(F)F.CCCOc1ccc(C(C)C)cc1.CCOc1ccc(C(C)C)cc1.CCOc1cccc(C(C)C)c1.CCOc1ccccc1C(C)C.COc1ccccc1C(C)C.CSc1ccccc1C(C)C.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C13H16O.2C12H18O.3C11H16O.C10H11F3O.C10H11F3S.3C10H14O.3C10H14S.4C10H14.3C9H12O/c1-4-5-10-14-13-8-6-12(7-9-13)11(2)3;1-9(2)11-5-7-12(8-6-11)13-10(3)4;1-4-9-13-12-7-5-11(6-8-12)10(2)3;1-4-12-11-7-5-10(6-8-11)9(2)3;1-4-12-11-7-5-6-10(8-11)9(2)3;1-4-12-11-8-6-5-7-10(11)9(2)3;2*1-7(2)8-5-3-4-6-9(8)14-10(11,12)13;1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)10-5-3-4-9(6-10)7-11;1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)10-5-3-4-9(6-10)7-11;2*1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10/h6-9,11H,10H2,1-3H3;5-10H,1-4H3;5-8,10H,4,9H2,1-3H3;3*5-9H,4H2,1-3H3;2*3-7H,1-2H3;4-8H,1-3H3;2*3-6,8,11H,7H2,1-2H3;4-8H,1-3H3;2*3-6,8,11H,7H2,1-2H3;4*4-8H,1-3H3;3*3-7,10H,1-2H3
InChIKeyIWWFYNOGMLFBEF-UHFFFAOYSA-N
XLogP65.62
TPSA174.99 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds42
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003357.01
LogP ≤ 565.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-but-2-ynoxy-4-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene with MolForge

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Related Compounds

1,5-Dicyclohexyl-3-hexan-3-yl-2-methoxybenzene;(5-methoxy-2-methylphenyl)-bis(3-methoxyphenyl)sulfanium;1,1,2,2,3-pentafluoropropane-1,3-dithiol
CID 144690517
Cumene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-3-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;1,4-xylene
CID 157748790
2-Tert-butylsulfanyl-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)-2-propan-2-ylsulfanylbenzene;1,4-di(propan-2-yl)-2-propylsulfanylbenzene;1,4-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)benzene;1,4-di(propan-2-yl)-2-(2,2,2-trifluoroethyl)benzene;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)-2-(1,1,1-trifluoropropan-2-yl)benzene;1,4-di(propan-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzene;2-ethylsulfanyl-1,4-di(propan-2-yl)benzene;2-methoxy-1,4-di(propan-2-yl)benzene;tris(2-methyl-1,4-di(propan-2-yl)benzene);2-methylsulfanyl-1,4-di(propan-2-yl)benzene
CID 157960798
1-(3,4-Dimethylphenyl)-2-[2-hydroxy-2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]sulfanylethanol;4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol;2-[2-hydroxy-2-[3-(hydroxymethyl)-2-methoxyphenyl]ethyl]sulfanyl-1-(2-methoxy-3-methylphenyl)ethanol;bis(2-[2-hydroxy-2-(4-methylphenyl)ethyl]sulfanyl-1-(4-methylphenyl)ethanol);2-[2-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]sulfanyl-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanol;2-(2-hydroxy-2-phenylethyl)sulfanyl-1-phenylethanol;methane
CID 158224110
4-[[4-[4-[(E)-but-2-enoxy]cyclohexyl]cyclohexyl]-difluoromethoxy]-2-methyl-6-propan-2-ylphenol;4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]-difluoromethoxy]-2-tert-butyl-6-ethylphenol;2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol;2-tert-butyl-4-[[4-(4-ethoxycyclohexyl)cyclohexyl]-difluoromethoxy]-6-methylphenol;2,6-ditert-butyl-4-[difluoro-[4-(6-pentyloxan-3-yl)cyclohexyl]methoxy]phenol;4-[[4-(4-ethenylcyclohexyl)cyclohexyl]-difluoromethoxy]-2-ethyl-6-methylphenol;2-ethyl-4-[[4-(4-ethylsulfanylcyclohexyl)cyclohexyl]-difluoromethoxy]-6-propan-2-ylphenol
CID 158307562
2-Tert-butylsulfanyl-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)-2-propan-2-ylsulfanylbenzene;1,4-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)benzene;1,4-di(propan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)benzene;1,4-di(propan-2-yl)-2-(trifluoromethoxy)benzene;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)-2-(trifluoromethylsulfanyl)benzene;1,4-di(propan-2-yl)-2-(1,1,1-trifluoropropan-2-yl)benzene;2-ethyl-1,4-di(propan-2-yl)benzene;2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,4-di(propan-2-yl)benzene;2-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfanyl)-1,4-di(propan-2-yl)benzene;tris(2-methyl-1,4-di(propan-2-yl)benzene)
CID 158710834
Cumene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;methane;1-methyl-3-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;1,4-xylene
CID 159019327
1-But-3-enyl-4-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohex-2-en-1-yl]-2,3-difluorobenzene;1-[4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]cyclohex-2-en-1-yl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohex-2-en-1-yl]-4-pent-4-enylbenzene;1-[4-[3-(difluoromethyl)-4-ethoxy-2-fluorophenyl]cyclohex-2-en-1-yl]-2,3-difluoro-4-pentylbenzene;1-[4-(2,3-difluoro-4-pentylphenyl)cyclohex-2-en-1-yl]-4-ethylsulfanyl-2,3-difluorobenzene;1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-2-en-1-yl]-4-ethoxy-2-fluoro-3-(trifluoromethyl)benzene;1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylphenyl)cyclohex-2-en-1-yl]ethyl]benzene;1-ethoxy-2,3-difluoro-4-[[4-(4-pentylphenyl)cyclohex-2-en-1-yl]methoxy]benzene;1-ethoxy-2,3-difluoro-4-[[4-(4-propylphenyl)cyclohex-2-en-1-yl]methoxy]benzene
CID 159746130
1-Ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene
CID 160009574
1-Ethoxy-4-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;2-propan-2-ylphenol;1-(4-propan-2-ylphenyl)ethanol;(2-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;2-(3-propan-2-ylphenyl)propan-2-ol;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 160160808
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CID 160395619
2-Tert-butylsulfanyl-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)-2-propan-2-ylsulfanylbenzene;1,4-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)benzene;1,4-di(propan-2-yl)-2-(2,2,2-trifluoroethyl)benzene;1,4-di(propan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)benzene;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)-2-(1,1,1-trifluoropropan-2-yl)benzene;1,4-di(propan-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzene;1,4-di(propan-2-yl)-2-(1,1,1-trifluoropropan-2-ylsulfanyl)benzene;2-methoxy-1,4-di(propan-2-yl)benzene;tris(2-methyl-1,4-di(propan-2-yl)benzene);2-methylsulfanyl-1,4-di(propan-2-yl)benzene
CID 160447713

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynoxy-4-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-but-2-ynoxy-4-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene (CID 158829511) is 1-but-2-ynoxy-4-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-but-2-ynoxy-4-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-but-2-ynoxy-4-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene is CC#CCOc1ccc(C(C)C)cc1.CC(C)Oc1ccc(C(C)C)cc1.CC(C)c1ccc(CO)cc1.CC(C)c1ccc(CS)cc1.CC(C)c1ccc(O)cc1.CC(C)c1cccc(CO)c1.CC(C)c1cccc(CS)c1.CC(C)c1cccc(O)c1.CC(C)c1ccccc1O.CC(C)c1ccccc1OC(F)(F)F.CC(C)c1ccccc1SC(F)(F)F.CCCOc1ccc(C(C)C)cc1.CCOc1ccc(C(C)C)cc1.CCOc1cccc(C(C)C)c1.CCOc1ccccc1C(C)C.COc1ccccc1C(C)C.CSc1ccccc1C(C)C.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.
What is the InChIKey of 1-but-2-ynoxy-4-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is IWWFYNOGMLFBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O.2C12H18O.3C11H16O.C10H11F3O.C10H11F3S.3C10H14O.3C10H14S.4C10H14.3C9H12O/c1-4-5-10-14-13-8-6-12(7-9-13)11(2)3;1-9(2)11-5-7-12(8-6-11)13-10(3)4;1-4-9-13-12-7-5-11(6-8-12)10(2)3;1-4-12-11-7-5-10(6-8-11)9(2)3;1-4-12-11-7-5-6-10(8-11)9(2)3;1-4-12-11-8-6-5-7-10(11)9(2)3;2*1-7(2)8-5-3-4-6-9(8)14-10(11,12)13;1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)10-5-3-4-9(6-10)7-11;1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)10-5-3-4-9(6-10)7-11;2*1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10/h6-9,11H,10H2,1-3H3;5-10H,1-4H3;5-8,10H,4,9H2,1-3H3;3*5-9H,4H2,1-3H3;2*3-7H,1-2H3;4-8H,1-3H3;2*3-6,8,11H,7H2,1-2H3;4-8H,1-3H3;2*3-6,8,11H,7H2,1-2H3;4*4-8H,1-3H3;3*3-7,10H,1-2H3.
What are the key properties of 1-but-2-ynoxy-4-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene?
1-but-2-ynoxy-4-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 3357.01 g/mol, XLogP of 65.62, 42 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynoxy-4-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl)methanethiol;(4-propan-2-ylphenyl)methanethiol;(3-propan-2-ylphenyl)methanol;(4-propan-2-ylphenyl)methanol;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-propoxybenzene;1-propan-2-yl-2-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 158829511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).