5-methyl-5-sulfanylhexan-3-one

C7H14OS — CID 11332546

IUPAC5-methyl-5-sulfanylhexan-3-one
SMILESCCC(=O)CC(C)(C)S
InChIInChI=1S/C7H14OS/c1-4-6(8)5-7(2,3)9/h9H,4-5H2,1-3H3
InChIKeyKTTLFUWDFUJAKG-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.06
Rot. Bonds3

About 5-methyl-5-sulfanylhexan-3-one

5-methyl-5-sulfanylhexan-3-one (PubChem CID 11332546) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 5-methyl-5-sulfanylhexan-3-one.

Molecular Properties

Compound Name5-methyl-5-sulfanylhexan-3-one
PubChem CID11332546
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name5-methyl-5-sulfanylhexan-3-one
SMILESCCC(=O)CC(C)(C)S
InChIInChI=1S/C7H14OS/c1-4-6(8)5-7(2,3)9/h9H,4-5H2,1-3H3
InChIKeyKTTLFUWDFUJAKG-UHFFFAOYSA-N
XLogP2.06
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-5-sulfanylhexan-3-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 5-methyl-5-sulfanylhexan-3-one?
The IUPAC name of 5-methyl-5-sulfanylhexan-3-one (CID 11332546) is 5-methyl-5-sulfanylhexan-3-one.
What is the SMILES notation for 5-methyl-5-sulfanylhexan-3-one?
The canonical SMILES for 5-methyl-5-sulfanylhexan-3-one is CCC(=O)CC(C)(C)S.
What is the InChIKey of 5-methyl-5-sulfanylhexan-3-one?
The InChIKey is KTTLFUWDFUJAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-4-6(8)5-7(2,3)9/h9H,4-5H2,1-3H3.
What are the key properties of 5-methyl-5-sulfanylhexan-3-one?
5-methyl-5-sulfanylhexan-3-one has a molecular weight of 146.25 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-sulfanylhexan-3-one is sourced from PubChem (CID 11332546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).