3-[bis(methylsulfanyl)methyl]cyclohex-2-en-1-one

C9H14OS2 — CID 12531390

IUPAC3-[bis(methylsulfanyl)methyl]cyclohex-2-en-1-one
SMILESCSC(SC)C1=CC(=O)CCC1
InChIInChI=1S/C9H14OS2/c1-11-9(12-2)7-4-3-5-8(10)6-7/h6,9H,3-5H2,1-2H3
InChIKeyULIZHYXHGMOWIT-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.72
Rot. Bonds3

About 3-[bis(methylsulfanyl)methyl]cyclohex-2-en-1-one

3-[bis(methylsulfanyl)methyl]cyclohex-2-en-1-one (PubChem CID 12531390) has the molecular formula C9H14OS2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 3-[bis(methylsulfanyl)methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[bis(methylsulfanyl)methyl]cyclohex-2-en-1-one
PubChem CID12531390
Molecular FormulaC9H14OS2
Molecular Weight202.34 g/mol
Exact Mass202.05
IUPAC Name3-[bis(methylsulfanyl)methyl]cyclohex-2-en-1-one
SMILESCSC(SC)C1=CC(=O)CCC1
InChIInChI=1S/C9H14OS2/c1-11-9(12-2)7-4-3-5-8(10)6-7/h6,9H,3-5H2,1-2H3
InChIKeyULIZHYXHGMOWIT-UHFFFAOYSA-N
XLogP2.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[bis(methylsulfanyl)methyl]cyclohex-2-en-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-[bis(methylsulfanyl)methyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[bis(methylsulfanyl)methyl]cyclohex-2-en-1-one (CID 12531390) is 3-[bis(methylsulfanyl)methyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[bis(methylsulfanyl)methyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[bis(methylsulfanyl)methyl]cyclohex-2-en-1-one is CSC(SC)C1=CC(=O)CCC1.
What is the InChIKey of 3-[bis(methylsulfanyl)methyl]cyclohex-2-en-1-one?
The InChIKey is ULIZHYXHGMOWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS2/c1-11-9(12-2)7-4-3-5-8(10)6-7/h6,9H,3-5H2,1-2H3.
What are the key properties of 3-[bis(methylsulfanyl)methyl]cyclohex-2-en-1-one?
3-[bis(methylsulfanyl)methyl]cyclohex-2-en-1-one has a molecular weight of 202.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(methylsulfanyl)methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 12531390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).