3-(2-methylpropylsulfanyl)propanoic acid

C7H14O2S — CID 560597

IUPAC3-(2-methylpropylsulfanyl)propanoic acid
SMILESCC(C)CSCCC(=O)O
InChIInChI=1S/C7H14O2S/c1-6(2)5-10-4-3-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyMXMBQSVJABXGDK-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.85
Rot. Bonds5

About 3-(2-methylpropylsulfanyl)propanoic acid

3-(2-methylpropylsulfanyl)propanoic acid (PubChem CID 560597) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 3-(2-methylpropylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(2-methylpropylsulfanyl)propanoic acid
PubChem CID560597
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name3-(2-methylpropylsulfanyl)propanoic acid
SMILESCC(C)CSCCC(=O)O
InChIInChI=1S/C7H14O2S/c1-6(2)5-10-4-3-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyMXMBQSVJABXGDK-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-methylpropylsulfanyl)propanoic 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-(2-methylpropylsulfanyl)propanoic acid?
The IUPAC name of 3-(2-methylpropylsulfanyl)propanoic acid (CID 560597) is 3-(2-methylpropylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(2-methylpropylsulfanyl)propanoic acid?
The canonical SMILES for 3-(2-methylpropylsulfanyl)propanoic acid is CC(C)CSCCC(=O)O.
What is the InChIKey of 3-(2-methylpropylsulfanyl)propanoic acid?
The InChIKey is MXMBQSVJABXGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-6(2)5-10-4-3-7(8)9/h6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 3-(2-methylpropylsulfanyl)propanoic acid?
3-(2-methylpropylsulfanyl)propanoic acid has a molecular weight of 162.25 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfanyl)propanoic acid is sourced from PubChem (CID 560597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).