4-methyl-3-sulfanylpentan-2-one

C6H12OS — CID 19802217

IUPAC4-methyl-3-sulfanylpentan-2-one
SMILESCC(=O)C(S)C(C)C
InChIInChI=1S/C6H12OS/c1-4(2)6(8)5(3)7/h4,6,8H,1-3H3
InChIKeyGVDXJPHOFKMDJV-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.53
Rot. Bonds2

About 4-methyl-3-sulfanylpentan-2-one

4-methyl-3-sulfanylpentan-2-one (PubChem CID 19802217) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 4-methyl-3-sulfanylpentan-2-one.

Molecular Properties

Compound Name4-methyl-3-sulfanylpentan-2-one
PubChem CID19802217
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name4-methyl-3-sulfanylpentan-2-one
SMILESCC(=O)C(S)C(C)C
InChIInChI=1S/C6H12OS/c1-4(2)6(8)5(3)7/h4,6,8H,1-3H3
InChIKeyGVDXJPHOFKMDJV-UHFFFAOYSA-N
XLogP1.53
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-methyl-3-sulfanylpentan-2-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 4-methyl-3-sulfanylpentan-2-one?
The IUPAC name of 4-methyl-3-sulfanylpentan-2-one (CID 19802217) is 4-methyl-3-sulfanylpentan-2-one.
What is the SMILES notation for 4-methyl-3-sulfanylpentan-2-one?
The canonical SMILES for 4-methyl-3-sulfanylpentan-2-one is CC(=O)C(S)C(C)C.
What is the InChIKey of 4-methyl-3-sulfanylpentan-2-one?
The InChIKey is GVDXJPHOFKMDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-4(2)6(8)5(3)7/h4,6,8H,1-3H3.
What are the key properties of 4-methyl-3-sulfanylpentan-2-one?
4-methyl-3-sulfanylpentan-2-one has a molecular weight of 132.23 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-sulfanylpentan-2-one is sourced from PubChem (CID 19802217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).