(2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-1-one

C15H18O2S — CID 177456999

IUPAC(2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-1-one
SMILESO=C1CCCC/C1=C(\O)CCSc1ccccc1
InChIInChI=1S/C15H18O2S/c16-14-9-5-4-8-13(14)15(17)10-11-18-12-6-2-1-3-7-12/h1-3,6-7,17H,4-5,8-11H2/b15-13+
InChIKeyTZLKUTUSOCGYHY-FYWRMAATSA-N
MW262.37 g/mol
LogP4.12
Rot. Bonds4

About (2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-1-one

(2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-1-one (PubChem CID 177456999) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is (2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-1-one
PubChem CID177456999
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name(2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-1-one
SMILESO=C1CCCC/C1=C(\O)CCSc1ccccc1
InChIInChI=1S/C15H18O2S/c16-14-9-5-4-8-13(14)15(17)10-11-18-12-6-2-1-3-7-12/h1-3,6-7,17H,4-5,8-11H2/b15-13+
InChIKeyTZLKUTUSOCGYHY-FYWRMAATSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-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

1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
1-(2-phenylsulfanylethyl)azepane-2,7-dione
CID 112731273
(2Z)-2-[hydroxy(phenyl)methylidene]cyclohexan-1-one
CID 6199853
1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one
CID 121186879
N'-acetyl-3-phenylsulfanylpropanehydrazide
CID 30905937
2-(3-phenylsulfanylpropanoyl)indene-1,3-dione
CID 14922311
N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3-phenylsulfanylpropanamide
CID 26955397
3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119259342
3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78786041
N-(cyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 51076427
ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate
CID 103574697
11-phenylsulfanylundecanoic acid
CID 4109674

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-1-one?
The IUPAC name of (2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-1-one (CID 177456999) is (2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-1-one.
What is the SMILES notation for (2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-1-one?
The canonical SMILES for (2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-1-one is O=C1CCCC/C1=C(\O)CCSc1ccccc1.
What is the InChIKey of (2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-1-one?
The InChIKey is TZLKUTUSOCGYHY-FYWRMAATSA-N. The full InChI is InChI=1S/C15H18O2S/c16-14-9-5-4-8-13(14)15(17)10-11-18-12-6-2-1-3-7-12/h1-3,6-7,17H,4-5,8-11H2/b15-13+.
What are the key properties of (2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-1-one?
(2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-1-one has a molecular weight of 262.37 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxy-3-phenylsulfanylpropylidene)cyclohexan-1-one is sourced from PubChem (CID 177456999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).