2-tert-butyl-4-chloro-1-benzothiophene;2-tert-butyl-5-chloro-1-benzothiophene;2-tert-butyl-6-chloro-1-benzothiophene;2-tert-butyl-7-chloro-1-benzothiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;5-tert-butyl-2,3-dichlorothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;3-chloro-2,2-dimethylbutane;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane

C137H186Cl11N3OS10 — CID 157150299

IUPAC2-tert-butyl-4-chloro-1-benzothiophene;2-tert-butyl-5-chloro-1-benzothiophene;2-tert-butyl-6-chloro-1-benzothiophene;2-tert-butyl-7-chloro-1-benzothiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;5-tert-butyl-2,3-dichlorothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;3-chloro-2,2-dimethylbutane;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane
SMILESCC(C)(C)CSCCCl.CC(C)(C)c1cc(Cl)c(Cl)s1.CC(C)(C)c1cc2c(Cl)cccc2s1.CC(C)(C)c1cc2cc(Cl)ccc2s1.CC(C)(C)c1cc2ccc(Cl)cc2s1.CC(C)(C)c1cc2cccc(Cl)c2s1.CC(C)(C)c1cnc(Cl)s1.CC(C)(C)c1sc2cc(Cl)ccc2c1Cl.CC(Cl)C(C)(C)C.COc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)s1.Cc1cnc(C(C)(C)C)s1
InChIInChI=1S/C12H12Cl2S.4C12H13ClS.C11H16O.C11H16.C10H15N.C9H14S.C8H10Cl2S.C8H13NS.C7H10ClNS.C7H15ClS.C6H13Cl/c1-12(2,3)11-10(14)8-5-4-7(13)6-9(8)15-11;1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11;1-12(2,3)11-6-8-4-5-9(13)7-10(8)14-11;1-12(2,3)11-7-8-9(13)5-4-6-10(8)14-11;1-12(2,3)10-7-8-5-4-6-9(13)11(8)14-10;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9-5-7-10(8-6-9)11(2,3)4;1-8-5-6-9(11-7-8)10(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)6-4-5(9)7(10)11-6;1-6-5-9-7(10-6)8(2,3)4;1-7(2,3)5-4-9-6(8)10-5;1-7(2,3)6-9-5-4-8;1-5(7)6(2,3)4/h4-6H,1-3H3;4*4-7H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;5-7H,1-4H3;5-6H,1-4H3;4H,1-3H3;5H,1-4H3;4H,1-3H3;4-6H2,1-3H3;5H,1-4H3
InChIKeyALEGQEQNLORWDF-UHFFFAOYSA-N
MW2601.67 g/mol
LogP53.10
Rot. Bonds4

About 2-tert-butyl-4-chloro-1-benzothiophene;2-tert-butyl-5-chloro-1-benzothiophene;2-tert-butyl-6-chloro-1-benzothiophene;2-tert-butyl-7-chloro-1-benzothiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;5-tert-butyl-2,3-dichlorothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;3-chloro-2,2-dimethylbutane;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane

2-tert-butyl-4-chloro-1-benzothiophene;2-tert-butyl-5-chloro-1-benzothiophene;2-tert-butyl-6-chloro-1-benzothiophene;2-tert-butyl-7-chloro-1-benzothiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;5-tert-butyl-2,3-dichlorothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;3-chloro-2,2-dimethylbutane;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane (PubChem CID 157150299) has the molecular formula C137H186Cl11N3OS10 and a molecular weight of 2601.67 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-1-benzothiophene;2-tert-butyl-5-chloro-1-benzothiophene;2-tert-butyl-6-chloro-1-benzothiophene;2-tert-butyl-7-chloro-1-benzothiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;5-tert-butyl-2,3-dichlorothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;3-chloro-2,2-dimethylbutane;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-1-benzothiophene;2-tert-butyl-5-chloro-1-benzothiophene;2-tert-butyl-6-chloro-1-benzothiophene;2-tert-butyl-7-chloro-1-benzothiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;5-tert-butyl-2,3-dichlorothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;3-chloro-2,2-dimethylbutane;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane
PubChem CID157150299
Molecular FormulaC137H186Cl11N3OS10
Molecular Weight2601.67 g/mol
Exact Mass2593.84
IUPAC Name2-tert-butyl-4-chloro-1-benzothiophene;2-tert-butyl-5-chloro-1-benzothiophene;2-tert-butyl-6-chloro-1-benzothiophene;2-tert-butyl-7-chloro-1-benzothiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;5-tert-butyl-2,3-dichlorothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;3-chloro-2,2-dimethylbutane;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane
SMILESCC(C)(C)CSCCCl.CC(C)(C)c1cc(Cl)c(Cl)s1.CC(C)(C)c1cc2c(Cl)cccc2s1.CC(C)(C)c1cc2cc(Cl)ccc2s1.CC(C)(C)c1cc2ccc(Cl)cc2s1.CC(C)(C)c1cc2cccc(Cl)c2s1.CC(C)(C)c1cnc(Cl)s1.CC(C)(C)c1sc2cc(Cl)ccc2c1Cl.CC(Cl)C(C)(C)C.COc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)s1.Cc1cnc(C(C)(C)C)s1
InChIInChI=1S/C12H12Cl2S.4C12H13ClS.C11H16O.C11H16.C10H15N.C9H14S.C8H10Cl2S.C8H13NS.C7H10ClNS.C7H15ClS.C6H13Cl/c1-12(2,3)11-10(14)8-5-4-7(13)6-9(8)15-11;1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11;1-12(2,3)11-6-8-4-5-9(13)7-10(8)14-11;1-12(2,3)11-7-8-9(13)5-4-6-10(8)14-11;1-12(2,3)10-7-8-5-4-6-9(13)11(8)14-10;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9-5-7-10(8-6-9)11(2,3)4;1-8-5-6-9(11-7-8)10(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)6-4-5(9)7(10)11-6;1-6-5-9-7(10-6)8(2,3)4;1-7(2,3)5-4-9-6(8)10-5;1-7(2,3)6-9-5-4-8;1-5(7)6(2,3)4/h4-6H,1-3H3;4*4-7H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;5-7H,1-4H3;5-6H,1-4H3;4H,1-3H3;5H,1-4H3;4H,1-3H3;4-6H2,1-3H3;5H,1-4H3
InChIKeyALEGQEQNLORWDF-UHFFFAOYSA-N
XLogP53.10
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002601.67
LogP ≤ 553.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-tert-butyl-4-chloro-1-benzothiophene;2-tert-butyl-5-chloro-1-benzothiophene;2-tert-butyl-6-chloro-1-benzothiophene;2-tert-butyl-7-chloro-1-benzothiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;5-tert-butyl-2,3-dichlorothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;3-chloro-2,2-dimethylbutane;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane with MolForge

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Launch Full Analysis

Related Compounds

1-Tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;2-tert-butyl-5-chloro-3-methylthiophene;2-tert-butyl-3-chlorothiophene;2-tert-butyl-5-chlorothiophene;bis(1-tert-butyl-2,4-dimethylbenzene);3-tert-butyl-2,6-dimethylpyridine;bis(5-tert-butyl-2,4-dimethyl-1,3-thiazole);tris(1-tert-butyl-4-fluoro-2-methylbenzene);1-tert-butyl-4-methoxybenzene;2-tert-butyl-3-methylpyridine;3-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-3-methylthiophene;2-tert-butyl-5-methylthiophene;methane
CID 157410263
3-Bromo-2-chloro-5-methylthiophene;2-bromo-3-fluoro-5-methylthiophene;3-bromo-2-fluoro-5-methylthiophene;bromomethane;2-bromo-5-methylthiophene;1-chloro-4-ethylbenzene;2-chloro-3-fluoro-5-methylthiophene;3-chloro-2-fluoro-5-methylthiophene;chloromethane;1-chloro-4-methylbenzene;5-chloro-2-methyl-1-benzothiophene;2-chloro-5-methylthiophene;2,3-dibromo-5-methylthiophene;2,3-dichloro-5-methylthiophene;2,3-difluoro-5-methylthiophene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-4-methylbenzene;fluoromethane;2-fluoro-5-methylthiophene;bis(4-fluoro-2-methylthiophene);1-methoxy-4-methylbenzene;2-methyl-1-benzothiophene;2-methylthieno[2,3-b]pyridine;2-methylthieno[2,3-c]pyridine;tris(3-methylthiophene);toluene;1,4-xylene
CID 158099245
3-Bromo-2-chloro-5-methylthiophene;2-bromo-3-fluoro-5-methylthiophene;3-bromo-2-fluoro-5-methylthiophene;bromomethane;2-bromo-5-methylthiophene;1-chloro-4-ethylbenzene;3-chloro-2-fluoro-5-methylthiophene;2-chloro-3-fluorothiophene;chloromethane;1-chloro-4-methylbenzene;5-chloro-2-methyl-1-benzothiophene;2-chloro-5-methylthiophene;2,3-dibromo-5-methylthiophene;2,3-dichloro-5-methylthiophene;2,3-difluorothiophene;2,3-dimethylthiophene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-4-methylbenzene;fluoromethane;2-fluoro-5-methylthiophene;4-fluoro-2-methylthiophene;1-methoxy-4-methylbenzene;2-methyl-1-benzothiophene;2-methylthieno[2,3-b]pyridine;2-methylthieno[2,3-c]pyridine;2-methylthiophene;bis(3-methylthiophene);toluene;1,4-xylene
CID 158675852
3-Bromo-2-chloro-5-methylthiophene;2-bromo-3-fluoro-5-methylthiophene;3-bromo-2-fluoro-5-methylthiophene;bromomethane;2-bromo-5-methylthiophene;2-chloro-3-fluoro-5-methylthiophene;3-chloro-2-fluoro-5-methylthiophene;chloromethane;1-chloro-4-methylbenzene;5-chloro-2-methyl-1-benzothiophene;2-chloro-5-methylthiophene;2,3-dibromo-5-methylthiophene;2,3-dichloro-5-methylthiophene;2,3-difluoro-5-methylthiophene;fluoromethane;2-fluoro-5-methylthiophene;4-fluoro-2-methylthiophene;1-methoxy-4-methylbenzene;2-methyl-1-benzothiophene;2-methylthieno[2,3-b]pyridine;2-methylthieno[2,3-c]pyridine;2-methylthiophene;tris(3-methylthiophene);toluene;1,4-xylene
CID 159083811
3-Bromo-2-chloro-5-methylthiophene;2-bromo-3-fluoro-5-methylthiophene;3-bromo-2-fluoro-5-methylthiophene;bromomethane;2-bromo-5-methylthiophene;1-chloro-4-ethylbenzene;2-chloro-3-fluoro-5-methylthiophene;3-chloro-2-fluoro-5-methylthiophene;chloromethane;1-chloro-4-methylbenzene;5-chloro-2-methyl-1-benzothiophene;2-chloro-5-methylthiophene;2,3-dibromo-5-methylthiophene;2,3-dichloro-5-methylthiophene;2,3-difluoro-5-methylthiophene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-4-methylbenzene;fluoromethane;2-fluoro-5-methylthiophene;4-fluoro-2-methylthiophene;1-methoxy-4-methylbenzene;2-methyl-1-benzothiophene;2-methylthieno[2,3-b]pyridine;2-methylthieno[2,3-c]pyridine;tetrakis(2-methylthiophene);toluene;1,4-xylene
CID 159307892
3-Bromo-2-chloro-5-methylthiophene;2-bromo-3-fluoro-5-methylthiophene;3-bromo-2-fluoro-5-methylthiophene;bromomethane;2-bromo-5-methylthiophene;1-chloro-4-ethylbenzene;2-chloro-3-fluoro-5-methylthiophene;3-chloro-2-fluoro-5-methylthiophene;chloromethane;1-chloro-4-methylbenzene;5-chloro-2-methyl-1-benzothiophene;2-chloro-5-methylthiophene;2,3-dibromo-5-methylthiophene;2,3-dichloro-5-methylthiophene;2,3-difluoro-5-methylthiophene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-4-methylbenzene;fluoromethane;2-fluoro-5-methylthiophene;4-fluoro-2-methylthiophene;1-methoxy-4-methylbenzene;2-methyl-1-benzothiophene;2-methylthieno[2,3-b]pyridine;2-methylthieno[2,3-c]pyridine;2-methylthiophene;tris(3-methylthiophene);toluene;1,4-xylene
CID 159395548
3-Bromo-2-chloro-5-methylthiophene;2-bromo-3-fluoro-5-methylthiophene;3-bromo-2-fluoro-5-methylthiophene;bromomethane;2-bromo-5-methylthiophene;1-chloro-4-ethylbenzene;2-chloro-3-fluoro-5-methylthiophene;3-chloro-2-fluoro-5-methylthiophene;chloromethane;1-chloro-4-methylbenzene;5-chloro-2-methyl-1-benzothiophene;2-chloro-5-methylthiophene;2,3-dibromo-5-methylthiophene;2,3-dichloro-5-methylthiophene;2,3-difluoro-5-methylthiophene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-4-methylbenzene;fluoromethane;2-fluoro-5-methylthiophene;4-fluoro-2-methylthiophene;1-methoxy-4-methylbenzene;2-methyl-1-benzothiophene;2-methylthieno[2,3-b]pyridine;2-methylthieno[2,3-c]pyridine;bis(2-methylthiophene);bis(3-methylthiophene);toluene;1,4-xylene
CID 160404156
Bis(3-bromo-2-chloro-5-methylthiophene);2-bromo-3-fluoro-5-methylthiophene;3-bromo-2-fluoro-5-methylthiophene;bromomethane;2-bromo-5-methylthiophene;1-chloro-4-ethylbenzene;2-chloro-3-fluoro-5-methylthiophene;3-chloro-2-fluoro-5-methylthiophene;chloromethane;1-chloro-4-methylbenzene;5-chloro-2-methyl-1-benzothiophene;2-chloro-5-methylthiophene;2,3-dichloro-5-methylthiophene;2,3-difluoro-5-methylthiophene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-4-methylbenzene;fluoromethane;2-fluoro-5-methylthiophene;4-fluoro-2-methylthiophene;1-methoxy-4-methylbenzene;2-methyl-1-benzothiophene;2-methylthieno[2,3-b]pyridine;2-methylthieno[2,3-c]pyridine;tris(3-methylthiophene);1,4-xylene
CID 161329565
2-Tert-butyl-7-chloro-1-benzothiophene;2-tert-butyl-4-chloro-6-methyl-1-benzothiophene;5-tert-butyl-3-chloro-2-methylthiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methyl-1-benzothiophene;2-tert-butyl-6-methyl-1-benzothiophene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane;1,1-dichloro-2,2-dimethylpropane;methane
CID 161507702
3-Bromo-2-chloro-5-methylthiophene;2-bromo-3-fluoro-5-methylthiophene;3-bromo-2-fluoro-5-methylthiophene;bromomethane;2-bromo-5-methylthiophene;1-chloro-4-ethylbenzene;2-chloro-3-fluoro-5-methylthiophene;3-chloro-2-fluoro-5-methylthiophene;chloromethane;1-chloro-4-methylbenzene;5-chloro-2-methyl-1-benzothiophene;2-chloro-5-methylthiophene;2,3-dibromo-5-methylthiophene;2,3-dichloro-5-methylthiophene;2,3-difluoro-5-methylthiophene;ethylbenzene;1-ethyl-4-methoxybenzene;1-ethyl-4-methylbenzene;fluoromethane;2-fluoro-5-methylthiophene;4-fluoro-2-methylthiophene;methane;1-methoxy-4-methylbenzene;2-methylthieno[2,3-b]pyridine;2-methylthieno[2,3-c]pyridine;tris(3-methylthiophene);1,4-xylene
CID 162160918

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-1-benzothiophene;2-tert-butyl-5-chloro-1-benzothiophene;2-tert-butyl-6-chloro-1-benzothiophene;2-tert-butyl-7-chloro-1-benzothiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;5-tert-butyl-2,3-dichlorothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;3-chloro-2,2-dimethylbutane;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane?
The IUPAC name of 2-tert-butyl-4-chloro-1-benzothiophene;2-tert-butyl-5-chloro-1-benzothiophene;2-tert-butyl-6-chloro-1-benzothiophene;2-tert-butyl-7-chloro-1-benzothiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;5-tert-butyl-2,3-dichlorothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;3-chloro-2,2-dimethylbutane;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane (CID 157150299) is 2-tert-butyl-4-chloro-1-benzothiophene;2-tert-butyl-5-chloro-1-benzothiophene;2-tert-butyl-6-chloro-1-benzothiophene;2-tert-butyl-7-chloro-1-benzothiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;5-tert-butyl-2,3-dichlorothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;3-chloro-2,2-dimethylbutane;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane.
What is the SMILES notation for 2-tert-butyl-4-chloro-1-benzothiophene;2-tert-butyl-5-chloro-1-benzothiophene;2-tert-butyl-6-chloro-1-benzothiophene;2-tert-butyl-7-chloro-1-benzothiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;5-tert-butyl-2,3-dichlorothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;3-chloro-2,2-dimethylbutane;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane?
The canonical SMILES for 2-tert-butyl-4-chloro-1-benzothiophene;2-tert-butyl-5-chloro-1-benzothiophene;2-tert-butyl-6-chloro-1-benzothiophene;2-tert-butyl-7-chloro-1-benzothiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;5-tert-butyl-2,3-dichlorothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;3-chloro-2,2-dimethylbutane;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane is CC(C)(C)CSCCCl.CC(C)(C)c1cc(Cl)c(Cl)s1.CC(C)(C)c1cc2c(Cl)cccc2s1.CC(C)(C)c1cc2cc(Cl)ccc2s1.CC(C)(C)c1cc2ccc(Cl)cc2s1.CC(C)(C)c1cc2cccc(Cl)c2s1.CC(C)(C)c1cnc(Cl)s1.CC(C)(C)c1sc2cc(Cl)ccc2c1Cl.CC(Cl)C(C)(C)C.COc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)s1.Cc1cnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-4-chloro-1-benzothiophene;2-tert-butyl-5-chloro-1-benzothiophene;2-tert-butyl-6-chloro-1-benzothiophene;2-tert-butyl-7-chloro-1-benzothiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;5-tert-butyl-2,3-dichlorothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;3-chloro-2,2-dimethylbutane;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane?
The InChIKey is ALEGQEQNLORWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2S.4C12H13ClS.C11H16O.C11H16.C10H15N.C9H14S.C8H10Cl2S.C8H13NS.C7H10ClNS.C7H15ClS.C6H13Cl/c1-12(2,3)11-10(14)8-5-4-7(13)6-9(8)15-11;1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11;1-12(2,3)11-6-8-4-5-9(13)7-10(8)14-11;1-12(2,3)11-7-8-9(13)5-4-6-10(8)14-11;1-12(2,3)10-7-8-5-4-6-9(13)11(8)14-10;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9-5-7-10(8-6-9)11(2,3)4;1-8-5-6-9(11-7-8)10(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)6-4-5(9)7(10)11-6;1-6-5-9-7(10-6)8(2,3)4;1-7(2,3)5-4-9-6(8)10-5;1-7(2,3)6-9-5-4-8;1-5(7)6(2,3)4/h4-6H,1-3H3;4*4-7H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;5-7H,1-4H3;5-6H,1-4H3;4H,1-3H3;5H,1-4H3;4H,1-3H3;4-6H2,1-3H3;5H,1-4H3.
What are the key properties of 2-tert-butyl-4-chloro-1-benzothiophene;2-tert-butyl-5-chloro-1-benzothiophene;2-tert-butyl-6-chloro-1-benzothiophene;2-tert-butyl-7-chloro-1-benzothiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;5-tert-butyl-2,3-dichlorothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;3-chloro-2,2-dimethylbutane;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane?
2-tert-butyl-4-chloro-1-benzothiophene;2-tert-butyl-5-chloro-1-benzothiophene;2-tert-butyl-6-chloro-1-benzothiophene;2-tert-butyl-7-chloro-1-benzothiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;5-tert-butyl-2,3-dichlorothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;3-chloro-2,2-dimethylbutane;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane has a molecular weight of 2601.67 g/mol, XLogP of 53.10, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-1-benzothiophene;2-tert-butyl-5-chloro-1-benzothiophene;2-tert-butyl-6-chloro-1-benzothiophene;2-tert-butyl-7-chloro-1-benzothiophene;5-tert-butyl-2-chloro-1,3-thiazole;2-tert-butyl-3,6-dichloro-1-benzothiophene;5-tert-butyl-2,3-dichlorothiophene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-methylthiophene;3-chloro-2,2-dimethylbutane;1-(2-chloroethylsulfanyl)-2,2-dimethylpropane is sourced from PubChem (CID 157150299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).