3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)-3,4-dihydrothiochromene;3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)thiochromene;3-tert-butyl-2-(2-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxathiine;3-tert-butyl-4-methyl-2-(2-methylbutan-2-yl)-2H-chromene;ethane

C92H164O2S3 — CID 167540561

IUPAC3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)-3,4-dihydrothiochromene;3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)thiochromene;3-tert-butyl-2-(2-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxathiine;3-tert-butyl-4-methyl-2-(2-methylbutan-2-yl)-2H-chromene;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CCC(C)(C)C1=C(C(C)(C)C)C(C)(C)Sc2ccccc21.CCC(C)(C)C1Oc2ccccc2C(C)=C1C(C)(C)C.CCC(C)(C)C1Oc2ccccc2SC1C(C)(C)C.CCC(C)(C)C1c2ccccc2SC(C)(C)C1C(C)(C)C
InChIInChI=1S/C20H32S.C20H30S.C19H28O.C17H26OS.8C2H6/c2*1-9-19(5,6)16-14-12-10-11-13-15(14)21-20(7,8)17(16)18(2,3)4;1-8-19(6,7)17-16(18(3,4)5)13(2)14-11-9-10-12-15(14)20-17;1-7-17(5,6)14-15(16(2,3)4)19-13-11-9-8-10-12(13)18-14;8*1-2/h10-13,16-17H,9H2,1-8H3;10-13H,9H2,1-8H3;9-12,17H,8H2,1-7H3;8-11,14-15H,7H2,1-6H3;8*1-2H3
InChIKeyBDCMEHJSLWURSM-UHFFFAOYSA-N
MW1398.52 g/mol
LogP32.86
Rot. Bonds8

About 3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)-3,4-dihydrothiochromene;3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)thiochromene;3-tert-butyl-2-(2-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxathiine;3-tert-butyl-4-methyl-2-(2-methylbutan-2-yl)-2H-chromene;ethane

3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)-3,4-dihydrothiochromene;3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)thiochromene;3-tert-butyl-2-(2-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxathiine;3-tert-butyl-4-methyl-2-(2-methylbutan-2-yl)-2H-chromene;ethane (PubChem CID 167540561) has the molecular formula C92H164O2S3 and a molecular weight of 1398.52 g/mol. Its IUPAC name is 3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)-3,4-dihydrothiochromene;3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)thiochromene;3-tert-butyl-2-(2-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxathiine;3-tert-butyl-4-methyl-2-(2-methylbutan-2-yl)-2H-chromene;ethane.

Molecular Properties

Compound Name3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)-3,4-dihydrothiochromene;3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)thiochromene;3-tert-butyl-2-(2-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxathiine;3-tert-butyl-4-methyl-2-(2-methylbutan-2-yl)-2H-chromene;ethane
PubChem CID167540561
Molecular FormulaC92H164O2S3
Molecular Weight1398.52 g/mol
Exact Mass1397.19
IUPAC Name3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)-3,4-dihydrothiochromene;3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)thiochromene;3-tert-butyl-2-(2-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxathiine;3-tert-butyl-4-methyl-2-(2-methylbutan-2-yl)-2H-chromene;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CCC(C)(C)C1=C(C(C)(C)C)C(C)(C)Sc2ccccc21.CCC(C)(C)C1Oc2ccccc2C(C)=C1C(C)(C)C.CCC(C)(C)C1Oc2ccccc2SC1C(C)(C)C.CCC(C)(C)C1c2ccccc2SC(C)(C)C1C(C)(C)C
InChIInChI=1S/C20H32S.C20H30S.C19H28O.C17H26OS.8C2H6/c2*1-9-19(5,6)16-14-12-10-11-13-15(14)21-20(7,8)17(16)18(2,3)4;1-8-19(6,7)17-16(18(3,4)5)13(2)14-11-9-10-12-15(14)20-17;1-7-17(5,6)14-15(16(2,3)4)19-13-11-9-8-10-12(13)18-14;8*1-2/h10-13,16-17H,9H2,1-8H3;10-13H,9H2,1-8H3;9-12,17H,8H2,1-7H3;8-11,14-15H,7H2,1-6H3;8*1-2H3
InChIKeyBDCMEHJSLWURSM-UHFFFAOYSA-N
XLogP32.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001398.52
LogP ≤ 532.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)-3,4-dihydrothiochromene;3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)thiochromene;3-tert-butyl-2-(2-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxathiine;3-tert-butyl-4-methyl-2-(2-methylbutan-2-yl)-2H-chromene;ethane with MolForge

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Related Compounds

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CID 118715646
3-(4-Ethyl-2,3-dihydrochromen-4-yl)-1,1,1-trifluoropropan-2-ol;1,1,1-trifluoro-3-(4-methyl-2,3-dihydrothiochromen-4-yl)propan-2-ol;1,1,1-trifluoro-3-(4-propyl-2,3-dihydrochromen-4-yl)propan-2-ol
CID 87791029
2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine
CID 157405018
4-(4-Tert-butylphenyl)-1,4-oxathian-4-ium;10-(4-fluorophenyl)-4a,10a-dihydrophenoxathiin-10-ium;5-(4-fluorophenyl)-4a,9b-dihydrodibenzothiophen-5-ium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;5-phenyl-4a,9b-dihydrodibenzothiophen-5-ium
CID 160324605
Bis(4-fluorophenyl)-(4-iodophenyl)sulfanium;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;10-(4-fluorophenyl)-4a,10a-dihydrophenoxathiin-10-ium;5-(4-fluorophenyl)-4a,9b-dihydrodibenzothiophen-5-ium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;5-phenyl-4a,9b-dihydrodibenzothiophen-5-ium
CID 163920627
(4aR,10bS)-4a-methyl-2-phenyl-5,10b-dihydro-4H-thiopyrano[3,4-c]chromene
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3,9,17,23-Tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene
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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)-3,4-dihydrothiochromene;3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)thiochromene;3-tert-butyl-2-(2-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxathiine;3-tert-butyl-4-methyl-2-(2-methylbutan-2-yl)-2H-chromene;ethane?
The IUPAC name of 3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)-3,4-dihydrothiochromene;3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)thiochromene;3-tert-butyl-2-(2-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxathiine;3-tert-butyl-4-methyl-2-(2-methylbutan-2-yl)-2H-chromene;ethane (CID 167540561) is 3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)-3,4-dihydrothiochromene;3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)thiochromene;3-tert-butyl-2-(2-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxathiine;3-tert-butyl-4-methyl-2-(2-methylbutan-2-yl)-2H-chromene;ethane.
What is the SMILES notation for 3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)-3,4-dihydrothiochromene;3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)thiochromene;3-tert-butyl-2-(2-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxathiine;3-tert-butyl-4-methyl-2-(2-methylbutan-2-yl)-2H-chromene;ethane?
The canonical SMILES for 3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)-3,4-dihydrothiochromene;3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)thiochromene;3-tert-butyl-2-(2-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxathiine;3-tert-butyl-4-methyl-2-(2-methylbutan-2-yl)-2H-chromene;ethane is CC.CC.CC.CC.CC.CC.CC.CC.CCC(C)(C)C1=C(C(C)(C)C)C(C)(C)Sc2ccccc21.CCC(C)(C)C1Oc2ccccc2C(C)=C1C(C)(C)C.CCC(C)(C)C1Oc2ccccc2SC1C(C)(C)C.CCC(C)(C)C1c2ccccc2SC(C)(C)C1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)-3,4-dihydrothiochromene;3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)thiochromene;3-tert-butyl-2-(2-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxathiine;3-tert-butyl-4-methyl-2-(2-methylbutan-2-yl)-2H-chromene;ethane?
The InChIKey is BDCMEHJSLWURSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32S.C20H30S.C19H28O.C17H26OS.8C2H6/c2*1-9-19(5,6)16-14-12-10-11-13-15(14)21-20(7,8)17(16)18(2,3)4;1-8-19(6,7)17-16(18(3,4)5)13(2)14-11-9-10-12-15(14)20-17;1-7-17(5,6)14-15(16(2,3)4)19-13-11-9-8-10-12(13)18-14;8*1-2/h10-13,16-17H,9H2,1-8H3;10-13H,9H2,1-8H3;9-12,17H,8H2,1-7H3;8-11,14-15H,7H2,1-6H3;8*1-2H3.
What are the key properties of 3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)-3,4-dihydrothiochromene;3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)thiochromene;3-tert-butyl-2-(2-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxathiine;3-tert-butyl-4-methyl-2-(2-methylbutan-2-yl)-2H-chromene;ethane?
3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)-3,4-dihydrothiochromene;3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)thiochromene;3-tert-butyl-2-(2-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxathiine;3-tert-butyl-4-methyl-2-(2-methylbutan-2-yl)-2H-chromene;ethane has a molecular weight of 1398.52 g/mol, XLogP of 32.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)-3,4-dihydrothiochromene;3-tert-butyl-2,2-dimethyl-4-(2-methylbutan-2-yl)thiochromene;3-tert-butyl-2-(2-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxathiine;3-tert-butyl-4-methyl-2-(2-methylbutan-2-yl)-2H-chromene;ethane is sourced from PubChem (CID 167540561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).