3-methylsulfanylpentanoic acid

C6H12O2S — CID 57274283

IUPAC3-methylsulfanylpentanoic acid
SMILESCCC(CC(=O)O)SC
InChIInChI=1S/C6H12O2S/c1-3-5(9-2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyOPEITBWCEQGRJP-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.60
Rot. Bonds4

About 3-methylsulfanylpentanoic acid

3-methylsulfanylpentanoic acid (PubChem CID 57274283) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 3-methylsulfanylpentanoic acid.

Molecular Properties

Compound Name3-methylsulfanylpentanoic acid
PubChem CID57274283
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name3-methylsulfanylpentanoic acid
SMILESCCC(CC(=O)O)SC
InChIInChI=1S/C6H12O2S/c1-3-5(9-2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyOPEITBWCEQGRJP-UHFFFAOYSA-N
XLogP1.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-methylsulfanylpentanoic acid 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-methylsulfanylpentanoic acid?
The IUPAC name of 3-methylsulfanylpentanoic acid (CID 57274283) is 3-methylsulfanylpentanoic acid.
What is the SMILES notation for 3-methylsulfanylpentanoic acid?
The canonical SMILES for 3-methylsulfanylpentanoic acid is CCC(CC(=O)O)SC.
What is the InChIKey of 3-methylsulfanylpentanoic acid?
The InChIKey is OPEITBWCEQGRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-3-5(9-2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 3-methylsulfanylpentanoic acid?
3-methylsulfanylpentanoic acid has a molecular weight of 148.23 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpentanoic acid is sourced from PubChem (CID 57274283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).