3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol

C29H44O2S — CID 146600373

IUPAC3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol
SMILESCCC(C)(CC(C)(C)C(C)C(CC(C)SCC(O)CO)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H44O2S/c1-7-29(6,25-16-12-9-13-17-25)21-28(4,5)23(3)27(24-14-10-8-11-15-24)18-22(2)32-20-26(31)19-30/h8-17,22-23,26-27,30-31H,7,18-21H2,1-6H3
InChIKeyGYKGEUWULBVLGE-UHFFFAOYSA-N
MW456.74 g/mol
LogP7.06
Rot. Bonds13

About 3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol

3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol (PubChem CID 146600373) has the molecular formula C29H44O2S and a molecular weight of 456.74 g/mol. Its IUPAC name is 3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol
PubChem CID146600373
Molecular FormulaC29H44O2S
Molecular Weight456.74 g/mol
Exact Mass456.31
IUPAC Name3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol
SMILESCCC(C)(CC(C)(C)C(C)C(CC(C)SCC(O)CO)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H44O2S/c1-7-29(6,25-16-12-9-13-17-25)21-28(4,5)23(3)27(24-14-10-8-11-15-24)18-22(2)32-20-26(31)19-30/h8-17,22-23,26-27,30-31H,7,18-21H2,1-6H3
InChIKeyGYKGEUWULBVLGE-UHFFFAOYSA-N
XLogP7.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.74
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol with MolForge

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Related Compounds

3-(1-phenylethylsulfanyl)propane-1,2-diol
CID 79682648
3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol
CID 159407193
(2R)-3-[(2S)-2-phenylpropyl]sulfanylpropane-1,2-diol
CID 97087748
ethane;3-methylpentan-3-ylbenzene
CID 90745317
(2,4-dimethyl-4-phenylhexan-2-yl)benzene;ethane
CID 90935976
[4-methyl-2-(2-methyl-2-phenylpropyl)-4-phenylhexan-2-yl]benzene
CID 18739287
4,4-dimethyl-2-phenylpentane-1,3-diol
CID 91566157
3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 107875022
1-butan-2-yl-4-(4-methyl-4-phenylhexan-2-yl)benzene
CID 59456240
(2R,4R)-4-phenylbutane-1,2,4-triol
CID 14940547
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
(2S)-3-phenylpentan-2-ol
CID 45048673

Frequently Asked Questions

What is the IUPAC name of 3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol (CID 146600373) is 3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol is CCC(C)(CC(C)(C)C(C)C(CC(C)SCC(O)CO)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol?
The InChIKey is GYKGEUWULBVLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O2S/c1-7-29(6,25-16-12-9-13-17-25)21-28(4,5)23(3)27(24-14-10-8-11-15-24)18-22(2)32-20-26(31)19-30/h8-17,22-23,26-27,30-31H,7,18-21H2,1-6H3.
What are the key properties of 3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol?
3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol has a molecular weight of 456.74 g/mol, XLogP of 7.06, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6,6,8-tetramethyl-4,8-diphenyldecan-2-yl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 146600373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).