4-methylsulfanylhexan-2-one

C7H14OS — CID 87313062

IUPAC4-methylsulfanylhexan-2-one
SMILESCCC(CC(C)=O)SC
InChIInChI=1S/C7H14OS/c1-4-7(9-3)5-6(2)8/h7H,4-5H2,1-3H3
InChIKeyHEDCGDLOBIGGAH-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.11
Rot. Bonds4

About 4-methylsulfanylhexan-2-one

4-methylsulfanylhexan-2-one (PubChem CID 87313062) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 4-methylsulfanylhexan-2-one.

Molecular Properties

Compound Name4-methylsulfanylhexan-2-one
PubChem CID87313062
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name4-methylsulfanylhexan-2-one
SMILESCCC(CC(C)=O)SC
InChIInChI=1S/C7H14OS/c1-4-7(9-3)5-6(2)8/h7H,4-5H2,1-3H3
InChIKeyHEDCGDLOBIGGAH-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-methylsulfanylhexan-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

Related Compounds

4-(butan-2-yldisulfanyl)pentan-2-one
CID 162715141
S-[(4R)-2-oxooctan-4-yl] ethanethioate
CID 177496726
N-ethyl-2-methylsulfanyl-4-oxopentanamide
CID 148645996
4-methylpentan-2-one;propane
CID 22138072
4-ethyl-5,5,7,7-tetramethylnonan-2-one
CID 123242670
7-(methyldisulfanyl)nonan-2-one
CID 143189273
(4R,6R)-4,6-dihydroxyoctan-2-one
CID 58846635
4,7-dimethylnonan-2-one
CID 87291820
(4S)-4-ethylheptan-2-one
CID 87332428
4-hydroxy-5-methylheptan-2-one
CID 57287974
(4R,6R)-4,6-dimethyloctan-2-one
CID 15199451
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methylsulfanylpentan-1-one
CID 84589915

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylhexan-2-one?
The IUPAC name of 4-methylsulfanylhexan-2-one (CID 87313062) is 4-methylsulfanylhexan-2-one.
What is the SMILES notation for 4-methylsulfanylhexan-2-one?
The canonical SMILES for 4-methylsulfanylhexan-2-one is CCC(CC(C)=O)SC.
What is the InChIKey of 4-methylsulfanylhexan-2-one?
The InChIKey is HEDCGDLOBIGGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-4-7(9-3)5-6(2)8/h7H,4-5H2,1-3H3.
What are the key properties of 4-methylsulfanylhexan-2-one?
4-methylsulfanylhexan-2-one has a molecular weight of 146.25 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylhexan-2-one is sourced from PubChem (CID 87313062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).