3-cyano-4-(1-sulfanylethoxy)benzoic acid

C10H9NO3S — CID 151714235

IUPAC3-cyano-4-(1-sulfanylethoxy)benzoic acid
SMILESCC(S)Oc1ccc(C(=O)O)cc1C#N
InChIInChI=1S/C10H9NO3S/c1-6(15)14-9-3-2-7(10(12)13)4-8(9)5-11/h2-4,6,15H,1H3,(H,12,13)
InChIKeyRHEXXZZFPVORNI-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.91
Rot. Bonds3

About 3-cyano-4-(1-sulfanylethoxy)benzoic acid

3-cyano-4-(1-sulfanylethoxy)benzoic acid (PubChem CID 151714235) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 3-cyano-4-(1-sulfanylethoxy)benzoic acid.

Molecular Properties

Compound Name3-cyano-4-(1-sulfanylethoxy)benzoic acid
PubChem CID151714235
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name3-cyano-4-(1-sulfanylethoxy)benzoic acid
SMILESCC(S)Oc1ccc(C(=O)O)cc1C#N
InChIInChI=1S/C10H9NO3S/c1-6(15)14-9-3-2-7(10(12)13)4-8(9)5-11/h2-4,6,15H,1H3,(H,12,13)
InChIKeyRHEXXZZFPVORNI-UHFFFAOYSA-N
XLogP1.91
TPSA70.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-cyano-4-(1-sulfanylethoxy)benzoic 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-cyano-4-(1-sulfanylethoxy)benzoic acid?
The IUPAC name of 3-cyano-4-(1-sulfanylethoxy)benzoic acid (CID 151714235) is 3-cyano-4-(1-sulfanylethoxy)benzoic acid.
What is the SMILES notation for 3-cyano-4-(1-sulfanylethoxy)benzoic acid?
The canonical SMILES for 3-cyano-4-(1-sulfanylethoxy)benzoic acid is CC(S)Oc1ccc(C(=O)O)cc1C#N.
What is the InChIKey of 3-cyano-4-(1-sulfanylethoxy)benzoic acid?
The InChIKey is RHEXXZZFPVORNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-6(15)14-9-3-2-7(10(12)13)4-8(9)5-11/h2-4,6,15H,1H3,(H,12,13).
What are the key properties of 3-cyano-4-(1-sulfanylethoxy)benzoic acid?
3-cyano-4-(1-sulfanylethoxy)benzoic acid has a molecular weight of 223.25 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-(1-sulfanylethoxy)benzoic acid is sourced from PubChem (CID 151714235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).