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

C18H28OS — CID 66088123

IUPAC1-(3-methylphenyl)sulfanylundecan-2-one
SMILESCCCCCCCCCC(=O)CSc1cccc(C)c1
InChIInChI=1S/C18H28OS/c1-3-4-5-6-7-8-9-12-17(19)15-20-18-13-10-11-16(2)14-18/h10-11,13-14H,3-9,12,15H2,1-2H3
InChIKeyJYSVTVJQWJICHI-UHFFFAOYSA-N
MW292.49 g/mol
LogP5.80
Rot. Bonds11

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

1-(3-methylphenyl)sulfanylundecan-2-one (PubChem CID 66088123) has the molecular formula C18H28OS and a molecular weight of 292.49 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfanylundecan-2-one.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfanylundecan-2-one
PubChem CID66088123
Molecular FormulaC18H28OS
Molecular Weight292.49 g/mol
Exact Mass292.19
IUPAC Name1-(3-methylphenyl)sulfanylundecan-2-one
SMILESCCCCCCCCCC(=O)CSc1cccc(C)c1
InChIInChI=1S/C18H28OS/c1-3-4-5-6-7-8-9-12-17(19)15-20-18-13-10-11-16(2)14-18/h10-11,13-14H,3-9,12,15H2,1-2H3
InChIKeyJYSVTVJQWJICHI-UHFFFAOYSA-N
XLogP5.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.49
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-methylphenyl)sulfanylundecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-fluorophenyl)sulfanyloctan-2-one
CID 66071013
1-phenylsulfanylhexadecan-2-one
CID 67669348
1-(4-methylphenyl)sulfanyloctan-2-one
CID 66065161
ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate
CID 66323173
1-(3-methylphenyl)sulfanylpent-4-en-2-one
CID 66086575
1-(2-methylphenyl)sulfanyldecan-2-one
CID 66095469
1-(3-methylphenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-one
CID 66087741
1-(3-methylphenyl)sulfanylundecan-2-ol
CID 66086586
1-(3,5-difluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-one
CID 105405333
1-(3-methylphenyl)non-1-yn-3-one
CID 177473538
1-(2-bromophenyl)sulfanylundecan-2-one
CID 66143454
1-(3-methylphenyl)sulfanyldodecan-2-amine
CID 66087954

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfanylundecan-2-one?
The IUPAC name of 1-(3-methylphenyl)sulfanylundecan-2-one (CID 66088123) is 1-(3-methylphenyl)sulfanylundecan-2-one.
What is the SMILES notation for 1-(3-methylphenyl)sulfanylundecan-2-one?
The canonical SMILES for 1-(3-methylphenyl)sulfanylundecan-2-one is CCCCCCCCCC(=O)CSc1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfanylundecan-2-one?
The InChIKey is JYSVTVJQWJICHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28OS/c1-3-4-5-6-7-8-9-12-17(19)15-20-18-13-10-11-16(2)14-18/h10-11,13-14H,3-9,12,15H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)sulfanylundecan-2-one?
1-(3-methylphenyl)sulfanylundecan-2-one has a molecular weight of 292.49 g/mol, XLogP of 5.80, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)sulfanylundecan-2-one is sourced from PubChem (CID 66088123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).