3-cyano-6-ethyl-2-sulfanylbenzoic acid

C10H9NO2S — CID 131117972

IUPAC3-cyano-6-ethyl-2-sulfanylbenzoic acid
SMILESCCc1ccc(C#N)c(S)c1C(=O)O
InChIInChI=1S/C10H9NO2S/c1-2-6-3-4-7(5-11)9(14)8(6)10(12)13/h3-4,14H,2H2,1H3,(H,12,13)
InChIKeyDCZVYGBWHBFRAG-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.11
Rot. Bonds2

About 3-cyano-6-ethyl-2-sulfanylbenzoic acid

3-cyano-6-ethyl-2-sulfanylbenzoic acid (PubChem CID 131117972) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-cyano-6-ethyl-2-sulfanylbenzoic acid.

Molecular Properties

Compound Name3-cyano-6-ethyl-2-sulfanylbenzoic acid
PubChem CID131117972
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name3-cyano-6-ethyl-2-sulfanylbenzoic acid
SMILESCCc1ccc(C#N)c(S)c1C(=O)O
InChIInChI=1S/C10H9NO2S/c1-2-6-3-4-7(5-11)9(14)8(6)10(12)13/h3-4,14H,2H2,1H3,(H,12,13)
InChIKeyDCZVYGBWHBFRAG-UHFFFAOYSA-N
XLogP2.11
TPSA61.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-cyano-6-ethyl-2-sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyano-6-ethyl-2-methylbenzoic acid
CID 130951339
4-cyano-2-ethyl-3-sulfanylbenzoic acid
CID 118799637
3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid
CID 130981743
2-cyano-6-ethyl-4-sulfanylbenzoic acid
CID 131010847
2-(4-cyano-3-methyl-2-sulfanylphenyl)acetic acid
CID 118833062
3-cyano-2-ethyl-6-hydroxybenzoic acid
CID 130863076
3-chloro-2-cyano-6-ethylbenzoic acid
CID 130775405
2-cyano-6-ethyl-3-iodobenzoic acid
CID 118995787
2-cyano-3-ethyl-6-hydroxybenzoic acid
CID 118994597
2-cyano-4-ethyl-6-(hydroxymethyl)benzoic acid
CID 131315287
3-(aminomethyl)-6-cyano-2-methylbenzoic acid
CID 131118349
6-(bromomethyl)-2-cyano-3-ethylbenzoic acid
CID 131625098

Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-ethyl-2-sulfanylbenzoic acid?
The IUPAC name of 3-cyano-6-ethyl-2-sulfanylbenzoic acid (CID 131117972) is 3-cyano-6-ethyl-2-sulfanylbenzoic acid.
What is the SMILES notation for 3-cyano-6-ethyl-2-sulfanylbenzoic acid?
The canonical SMILES for 3-cyano-6-ethyl-2-sulfanylbenzoic acid is CCc1ccc(C#N)c(S)c1C(=O)O.
What is the InChIKey of 3-cyano-6-ethyl-2-sulfanylbenzoic acid?
The InChIKey is DCZVYGBWHBFRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-2-6-3-4-7(5-11)9(14)8(6)10(12)13/h3-4,14H,2H2,1H3,(H,12,13).
What are the key properties of 3-cyano-6-ethyl-2-sulfanylbenzoic acid?
3-cyano-6-ethyl-2-sulfanylbenzoic acid has a molecular weight of 207.25 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-ethyl-2-sulfanylbenzoic acid is sourced from PubChem (CID 131117972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).