3-benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one

C24H28O2S — CID 139608727

IUPAC3-benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one
SMILESCOC=C(C)C(C)(Sc1ccccc1)C1CC(=O)CC1Cc1ccccc1
InChIInChI=1S/C24H28O2S/c1-18(17-26-3)24(2,27-22-12-8-5-9-13-22)23-16-21(25)15-20(23)14-19-10-6-4-7-11-19/h4-13,17,20,23H,14-16H2,1-3H3
InChIKeyIBBMLWFQKOXSFV-UHFFFAOYSA-N
MW380.55 g/mol
LogP5.93
Rot. Bonds7

About 3-benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one

3-benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one (PubChem CID 139608727) has the molecular formula C24H28O2S and a molecular weight of 380.55 g/mol. Its IUPAC name is 3-benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one.

Molecular Properties

Compound Name3-benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one
PubChem CID139608727
Molecular FormulaC24H28O2S
Molecular Weight380.55 g/mol
Exact Mass380.18
IUPAC Name3-benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one
SMILESCOC=C(C)C(C)(Sc1ccccc1)C1CC(=O)CC1Cc1ccccc1
InChIInChI=1S/C24H28O2S/c1-18(17-26-3)24(2,27-22-12-8-5-9-13-22)23-16-21(25)15-20(23)14-19-10-6-4-7-11-19/h4-13,17,20,23H,14-16H2,1-3H3
InChIKeyIBBMLWFQKOXSFV-UHFFFAOYSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.55
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-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

(3aS,7aS)-5-methyl-7a-phenylsulfanyl-3,3a,4,7-tetrahydro-2H-inden-1-one
CID 134980534
4-Phenyl-4-(phenylsulfanyl)-2-butanone
CID 12754941
S-(4-methylphenyl) 2-phenylpropanethioate
CID 164670935
5-Phenyl-1-phenylsulfanylpentan-2-one
CID 10869373
(1R,5S,7R)-7-benzyl-7-phenylsulfanylbicyclo[3.2.0]hept-2-en-6-one
CID 10590793
(5S,7S)-4-(phenylsulfanylmethyl)-7-propan-2-ylspiro[4.5]decan-10-one
CID 11609386
cis-(2S,3S)-2-(benzenesulfonyl)-3-phenylcyclopentan-1-one
CID 15314170
cis-(2R,3R)-2-(benzenesulfonyl)-3-phenylcyclopentan-1-one
CID 15314171
2-(Benzenesulfonyl)-3-phenylcyclopentan-1-one
CID 73191675
cis-(2S,3R)-2-(2-methylprop-2-enyl)-3-[tris(phenylsulfanyl)methyl]cyclopentan-1-one
CID 102268198
S-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate
CID 102391928
S-phenyl 3-cyclohexyl-2-methyl-3-oxopropanethioate
CID 102391930

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one?
The IUPAC name of 3-benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one (CID 139608727) is 3-benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one.
What is the SMILES notation for 3-benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one?
The canonical SMILES for 3-benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one is COC=C(C)C(C)(Sc1ccccc1)C1CC(=O)CC1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one?
The InChIKey is IBBMLWFQKOXSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O2S/c1-18(17-26-3)24(2,27-22-12-8-5-9-13-22)23-16-21(25)15-20(23)14-19-10-6-4-7-11-19/h4-13,17,20,23H,14-16H2,1-3H3.
What are the key properties of 3-benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one?
3-benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one has a molecular weight of 380.55 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one is sourced from PubChem (CID 139608727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).