4-cyano-2-ethyl-3-sulfanylbenzoic acid

C10H9NO2S — CID 118799637

IUPAC4-cyano-2-ethyl-3-sulfanylbenzoic acid
SMILESCCc1c(C(=O)O)ccc(C#N)c1S
InChIInChI=1S/C10H9NO2S/c1-2-7-8(10(12)13)4-3-6(5-11)9(7)14/h3-4,14H,2H2,1H3,(H,12,13)
InChIKeyGFTDYYOGZLXOAA-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.11
Rot. Bonds2

About 4-cyano-2-ethyl-3-sulfanylbenzoic acid

4-cyano-2-ethyl-3-sulfanylbenzoic acid (PubChem CID 118799637) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 4-cyano-2-ethyl-3-sulfanylbenzoic acid.

Molecular Properties

Compound Name4-cyano-2-ethyl-3-sulfanylbenzoic acid
PubChem CID118799637
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name4-cyano-2-ethyl-3-sulfanylbenzoic acid
SMILESCCc1c(C(=O)O)ccc(C#N)c1S
InChIInChI=1S/C10H9NO2S/c1-2-7-8(10(12)13)4-3-6(5-11)9(7)14/h3-4,14H,2H2,1H3,(H,12,13)
InChIKeyGFTDYYOGZLXOAA-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'}

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Related Compounds

2-(chloromethyl)-4-cyano-3-ethylbenzoic acid
CID 131604240
4-cyano-2-ethyl-3-methoxybenzoic acid
CID 118821974
3-cyano-6-ethyl-2-sulfanylbenzoic acid
CID 131117972
methyl 4-cyano-3-ethyl-2-sulfanylbenzoate
CID 134613515
4-cyano-3-hydroxy-2-sulfanylbenzoic acid
CID 118827920
4-bromo-3-cyano-2-ethylbenzoic acid
CID 118849833
2-(3-cyano-2,6-diethylphenyl)acetic acid
CID 135742920
3-cyano-2-ethyl-4-methoxybenzoic acid
CID 131530269
3-cyano-2-ethyl-6-hydroxybenzoic acid
CID 130863076
4-acetyl-2-ethyl-3-methoxybenzonitrile
CID 131616329
4-cyano-2,3-dimethylbenzoic acid
CID 68515809
2-cyano-4-ethyl-3-hydroxybenzoic acid
CID 131073078

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-ethyl-3-sulfanylbenzoic acid?
The IUPAC name of 4-cyano-2-ethyl-3-sulfanylbenzoic acid (CID 118799637) is 4-cyano-2-ethyl-3-sulfanylbenzoic acid.
What is the SMILES notation for 4-cyano-2-ethyl-3-sulfanylbenzoic acid?
The canonical SMILES for 4-cyano-2-ethyl-3-sulfanylbenzoic acid is CCc1c(C(=O)O)ccc(C#N)c1S.
What is the InChIKey of 4-cyano-2-ethyl-3-sulfanylbenzoic acid?
The InChIKey is GFTDYYOGZLXOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-2-7-8(10(12)13)4-3-6(5-11)9(7)14/h3-4,14H,2H2,1H3,(H,12,13).
What are the key properties of 4-cyano-2-ethyl-3-sulfanylbenzoic acid?
4-cyano-2-ethyl-3-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 4-cyano-2-ethyl-3-sulfanylbenzoic acid is sourced from PubChem (CID 118799637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).