2-(4-cyanobutylsulfanyl)acetic acid

C7H11NO2S — CID 43352225

IUPAC2-(4-cyanobutylsulfanyl)acetic acid
SMILESN#CCCCCSCC(=O)O
InChIInChI=1S/C7H11NO2S/c8-4-2-1-3-5-11-6-7(9)10/h1-3,5-6H2,(H,9,10)
InChIKeyKROBVFPNWLLZOO-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.50
Rot. Bonds6

About 2-(4-cyanobutylsulfanyl)acetic acid

2-(4-cyanobutylsulfanyl)acetic acid (PubChem CID 43352225) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-(4-cyanobutylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(4-cyanobutylsulfanyl)acetic acid
PubChem CID43352225
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name2-(4-cyanobutylsulfanyl)acetic acid
SMILESN#CCCCCSCC(=O)O
InChIInChI=1S/C7H11NO2S/c8-4-2-1-3-5-11-6-7(9)10/h1-3,5-6H2,(H,9,10)
InChIKeyKROBVFPNWLLZOO-UHFFFAOYSA-N
XLogP1.50
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-cyanobutylsulfanyl)acetic 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 2-(4-cyanobutylsulfanyl)acetic acid?
The IUPAC name of 2-(4-cyanobutylsulfanyl)acetic acid (CID 43352225) is 2-(4-cyanobutylsulfanyl)acetic acid.
What is the SMILES notation for 2-(4-cyanobutylsulfanyl)acetic acid?
The canonical SMILES for 2-(4-cyanobutylsulfanyl)acetic acid is N#CCCCCSCC(=O)O.
What is the InChIKey of 2-(4-cyanobutylsulfanyl)acetic acid?
The InChIKey is KROBVFPNWLLZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c8-4-2-1-3-5-11-6-7(9)10/h1-3,5-6H2,(H,9,10).
What are the key properties of 2-(4-cyanobutylsulfanyl)acetic acid?
2-(4-cyanobutylsulfanyl)acetic acid has a molecular weight of 173.24 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanobutylsulfanyl)acetic acid is sourced from PubChem (CID 43352225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).