3-(Phenylsulfanyl)-2-cyclohexen-1-one

C12H12OS — CID 4356702

IUPAC3-phenylsulfanylcyclohex-2-en-1-one
SMILESC1CC(=CC(=O)C1)SC2=CC=CC=C2
InChIInChI=1S/C12H12OS/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-3,6-7,9H,4-5,8H2
InChIKeyFLVCHPNSGFNWRI-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.70
Rot. Bonds2

About 3-(Phenylsulfanyl)-2-cyclohexen-1-one

3-(Phenylsulfanyl)-2-cyclohexen-1-one (PubChem CID 4356702) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(Phenylsulfanyl)-2-cyclohexen-1-one
PubChem CID4356702
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name3-phenylsulfanylcyclohex-2-en-1-one
SMILESC1CC(=CC(=O)C1)SC2=CC=CC=C2
InChIInChI=1S/C12H12OS/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-3,6-7,9H,4-5,8H2
InChIKeyFLVCHPNSGFNWRI-UHFFFAOYSA-N
XLogP2.70
TPSA42.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity239

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(Phenylsulfanyl)-2-cyclohexen-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

Frequently Asked Questions

What is the IUPAC name of 3-(Phenylsulfanyl)-2-cyclohexen-1-one?
The IUPAC name of 3-(Phenylsulfanyl)-2-cyclohexen-1-one (CID 4356702) is 3-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(Phenylsulfanyl)-2-cyclohexen-1-one?
The canonical SMILES for 3-(Phenylsulfanyl)-2-cyclohexen-1-one is C1CC(=CC(=O)C1)SC2=CC=CC=C2.
What is the InChIKey of 3-(Phenylsulfanyl)-2-cyclohexen-1-one?
The InChIKey is FLVCHPNSGFNWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-3,6-7,9H,4-5,8H2.
What are the key properties of 3-(Phenylsulfanyl)-2-cyclohexen-1-one?
3-(Phenylsulfanyl)-2-cyclohexen-1-one has a molecular weight of 204.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(Phenylsulfanyl)-2-cyclohexen-1-one is sourced from PubChem (CID 4356702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).