3-(methylaminomethyl)-5-sulfanylpentan-2-one

C7H15NOS — CID 134252205

IUPAC3-(methylaminomethyl)-5-sulfanylpentan-2-one
SMILESCNCC(CCS)C(C)=O
InChIInChI=1S/C7H15NOS/c1-6(9)7(3-4-10)5-8-2/h7-8,10H,3-5H2,1-2H3
InChIKeyVNOJFWHCYSPQLY-UHFFFAOYSA-N
MW161.27 g/mol
LogP0.73
Rot. Bonds5

About 3-(methylaminomethyl)-5-sulfanylpentan-2-one

3-(methylaminomethyl)-5-sulfanylpentan-2-one (PubChem CID 134252205) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is 3-(methylaminomethyl)-5-sulfanylpentan-2-one.

Molecular Properties

Compound Name3-(methylaminomethyl)-5-sulfanylpentan-2-one
PubChem CID134252205
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC Name3-(methylaminomethyl)-5-sulfanylpentan-2-one
SMILESCNCC(CCS)C(C)=O
InChIInChI=1S/C7H15NOS/c1-6(9)7(3-4-10)5-8-2/h7-8,10H,3-5H2,1-2H3
InChIKeyVNOJFWHCYSPQLY-UHFFFAOYSA-N
XLogP0.73
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(methylaminomethyl)-5-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 3-(methylaminomethyl)-5-sulfanylpentan-2-one?
The IUPAC name of 3-(methylaminomethyl)-5-sulfanylpentan-2-one (CID 134252205) is 3-(methylaminomethyl)-5-sulfanylpentan-2-one.
What is the SMILES notation for 3-(methylaminomethyl)-5-sulfanylpentan-2-one?
The canonical SMILES for 3-(methylaminomethyl)-5-sulfanylpentan-2-one is CNCC(CCS)C(C)=O.
What is the InChIKey of 3-(methylaminomethyl)-5-sulfanylpentan-2-one?
The InChIKey is VNOJFWHCYSPQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS/c1-6(9)7(3-4-10)5-8-2/h7-8,10H,3-5H2,1-2H3.
What are the key properties of 3-(methylaminomethyl)-5-sulfanylpentan-2-one?
3-(methylaminomethyl)-5-sulfanylpentan-2-one has a molecular weight of 161.27 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylaminomethyl)-5-sulfanylpentan-2-one is sourced from PubChem (CID 134252205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).