(2S)-2-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylethanone

C16H16O2S — CID 139087154

IUPAC(2S)-2-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylethanone
SMILESCO[C@@H](Sc1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-12-8-10-14(11-9-12)19-16(18-2)15(17)13-6-4-3-5-7-13/h3-11,16H,1-2H3/t16-/m0/s1
InChIKeyIZKJNPDIJXOGKH-INIZCTEOSA-N
MW272.37 g/mol
LogP3.94
Rot. Bonds5

About (2S)-2-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylethanone

(2S)-2-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylethanone (PubChem CID 139087154) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is (2S)-2-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name(2S)-2-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylethanone
PubChem CID139087154
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name(2S)-2-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylethanone
SMILESCO[C@@H](Sc1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-12-8-10-14(11-9-12)19-16(18-2)15(17)13-6-4-3-5-7-13/h3-11,16H,1-2H3/t16-/m0/s1
InChIKeyIZKJNPDIJXOGKH-INIZCTEOSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Bis(4-acetylphenyl)sulfide
CID 520243
3-[(4-Methylphenyl)thio]-1-phenyl-2-propen-1-one
CID 2245367
3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
Ethyl 4-thiomethylbenzoylformate
CID 2758911
[2-(4-Fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168712
2-(4-Butylsulfanylphenyl)-2-oxoacetic acid
CID 20303218
(4-Isopropylsulfanyl-phenyl)-oxo-acetic acid
CID 20303220
Benzeneacetic acid, 4-(ethylthio)-alpha-oxo-
CID 22315257
6,11-Dihydro-11-oxo-dibenzo[b,e]thiepine-2-acetic acid ethyl ester
CID 44407646
Pluridone
CID 6442199
Ethanone, 2,2-dihydroxy-1-(4-(methylthio)phenyl)-
CID 3040866
Ethanone, 1-(4-(ethylthio)phenyl)-2,2-dihydroxy-
CID 3040867

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylethanone?
The IUPAC name of (2S)-2-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylethanone (CID 139087154) is (2S)-2-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylethanone.
What is the SMILES notation for (2S)-2-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylethanone?
The canonical SMILES for (2S)-2-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylethanone is CO[C@@H](Sc1ccc(C)cc1)C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylethanone?
The InChIKey is IZKJNPDIJXOGKH-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16O2S/c1-12-8-10-14(11-9-12)19-16(18-2)15(17)13-6-4-3-5-7-13/h3-11,16H,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylethanone?
(2S)-2-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylethanone has a molecular weight of 272.37 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 139087154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).