1-(3-methylphenyl)sulfanylundecan-2-ol

C18H30OS — CID 66086586

IUPAC1-(3-methylphenyl)sulfanylundecan-2-ol
SMILESCCCCCCCCCC(O)CSc1cccc(C)c1
InChIInChI=1S/C18H30OS/c1-3-4-5-6-7-8-9-12-17(19)15-20-18-13-10-11-16(2)14-18/h10-11,13-14,17,19H,3-9,12,15H2,1-2H3
InChIKeyYTVUNXFOWYDQMY-UHFFFAOYSA-N
MW294.50 g/mol
LogP5.59
Rot. Bonds11

About 1-(3-methylphenyl)sulfanylundecan-2-ol

1-(3-methylphenyl)sulfanylundecan-2-ol (PubChem CID 66086586) has the molecular formula C18H30OS and a molecular weight of 294.50 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfanylundecan-2-ol.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfanylundecan-2-ol
PubChem CID66086586
Molecular FormulaC18H30OS
Molecular Weight294.50 g/mol
Exact Mass294.20
IUPAC Name1-(3-methylphenyl)sulfanylundecan-2-ol
SMILESCCCCCCCCCC(O)CSc1cccc(C)c1
InChIInChI=1S/C18H30OS/c1-3-4-5-6-7-8-9-12-17(19)15-20-18-13-10-11-16(2)14-18/h10-11,13-14,17,19H,3-9,12,15H2,1-2H3
InChIKeyYTVUNXFOWYDQMY-UHFFFAOYSA-N
XLogP5.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.50
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)sulfanyldodecan-2-amine
CID 66087954
1-phenylsulfanylundecan-2-ol
CID 65142065
(2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol
CID 11232092
(2S)-1-(4-methylphenyl)sulfanylheptan-2-ol
CID 102244246
1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol
CID 79566648
1-(3-methylphenyl)decan-1-ol
CID 63411280
1-(3-methylphenyl)sulfanylpropan-2-ol
CID 61244165
1-(4-bromophenyl)sulfanylundecan-2-ol
CID 66054287
4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol
CID 114200730
1-(3-methylphenyl)nonan-3-ol
CID 105085389
1-(4-fluorophenyl)sulfanylheptan-2-ol
CID 66070965
1-(2,5-dimethylphenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol
CID 66088143

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfanylundecan-2-ol?
The IUPAC name of 1-(3-methylphenyl)sulfanylundecan-2-ol (CID 66086586) is 1-(3-methylphenyl)sulfanylundecan-2-ol.
What is the SMILES notation for 1-(3-methylphenyl)sulfanylundecan-2-ol?
The canonical SMILES for 1-(3-methylphenyl)sulfanylundecan-2-ol is CCCCCCCCCC(O)CSc1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfanylundecan-2-ol?
The InChIKey is YTVUNXFOWYDQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30OS/c1-3-4-5-6-7-8-9-12-17(19)15-20-18-13-10-11-16(2)14-18/h10-11,13-14,17,19H,3-9,12,15H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)sulfanylundecan-2-ol?
1-(3-methylphenyl)sulfanylundecan-2-ol has a molecular weight of 294.50 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)sulfanylundecan-2-ol is sourced from PubChem (CID 66086586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).