2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol

C16H26O2S — CID 11076913

IUPAC2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol
SMILESCCCCCC(O)(CSc1ccccc1)C(C)(C)O
InChIInChI=1S/C16H26O2S/c1-4-5-9-12-16(18,15(2,3)17)13-19-14-10-7-6-8-11-14/h6-8,10-11,17-18H,4-5,9,12-13H2,1-3H3
InChIKeyMUDYBAWZEFEFBE-UHFFFAOYSA-N
MW282.45 g/mol
LogP3.86
Rot. Bonds8

About 2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol

2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol (PubChem CID 11076913) has the molecular formula C16H26O2S and a molecular weight of 282.45 g/mol. Its IUPAC name is 2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol.

Molecular Properties

Compound Name2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol
PubChem CID11076913
Molecular FormulaC16H26O2S
Molecular Weight282.45 g/mol
Exact Mass282.17
IUPAC Name2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol
SMILESCCCCCC(O)(CSc1ccccc1)C(C)(C)O
InChIInChI=1S/C16H26O2S/c1-4-5-9-12-16(18,15(2,3)17)13-19-14-10-7-6-8-11-14/h6-8,10-11,17-18H,4-5,9,12-13H2,1-3H3
InChIKeyMUDYBAWZEFEFBE-UHFFFAOYSA-N
XLogP3.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-phenyl-1-phenylsulfanylpropan-2-ol
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3-(phenylsulfanylmethyl)pentan-3-ol
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ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol
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3,3-dimethyl-4-phenylsulfanylbutan-1-amine
CID 115026624
1,1-difluoroheptylsulfanylbenzene
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1,1,1-triphenyl-2-sulfanylheptan-2-ol
CID 129116461
5-phenylundecan-5-ol
CID 175525363
5-phenyltetradecan-5-ol
CID 175223116
5-butylhexadecan-5-ylbenzene
CID 173084700

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol?
The IUPAC name of 2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol (CID 11076913) is 2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol.
What is the SMILES notation for 2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol?
The canonical SMILES for 2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol is CCCCCC(O)(CSc1ccccc1)C(C)(C)O.
What is the InChIKey of 2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol?
The InChIKey is MUDYBAWZEFEFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2S/c1-4-5-9-12-16(18,15(2,3)17)13-19-14-10-7-6-8-11-14/h6-8,10-11,17-18H,4-5,9,12-13H2,1-3H3.
What are the key properties of 2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol?
2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol has a molecular weight of 282.45 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol is sourced from PubChem (CID 11076913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).