4-cyano-3-hydroxy-2-sulfanylbenzoic acid

C8H5NO3S — CID 118827920

IUPAC4-cyano-3-hydroxy-2-sulfanylbenzoic acid
SMILESN#Cc1ccc(C(=O)O)c(S)c1O
InChIInChI=1S/C8H5NO3S/c9-3-4-1-2-5(8(11)12)7(13)6(4)10/h1-2,10,13H,(H,11,12)
InChIKeyJMTMBFNUIIRSTD-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.25
Rot. Bonds1

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

4-cyano-3-hydroxy-2-sulfanylbenzoic acid (PubChem CID 118827920) has the molecular formula C8H5NO3S and a molecular weight of 195.20 g/mol. Its IUPAC name is 4-cyano-3-hydroxy-2-sulfanylbenzoic acid.

Molecular Properties

Compound Name4-cyano-3-hydroxy-2-sulfanylbenzoic acid
PubChem CID118827920
Molecular FormulaC8H5NO3S
Molecular Weight195.20 g/mol
Exact Mass195.00
IUPAC Name4-cyano-3-hydroxy-2-sulfanylbenzoic acid
SMILESN#Cc1ccc(C(=O)O)c(S)c1O
InChIInChI=1S/C8H5NO3S/c9-3-4-1-2-5(8(11)12)7(13)6(4)10/h1-2,10,13H,(H,11,12)
InChIKeyJMTMBFNUIIRSTD-UHFFFAOYSA-N
XLogP1.25
TPSA81.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-4-cyanobenzoic acid
CID 123228484
4-cyano-2-ethyl-3-sulfanylbenzoic acid
CID 118799637
4-cyano-2,3-dimethylbenzoic acid
CID 68515809
2-chloro-4-cyano-3-methoxybenzoic acid
CID 119007461
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
4-acetyl-3-amino-2-hydroxybenzonitrile
CID 171012109
4-cyano-2,3-bis(trifluoromethyl)benzoic acid
CID 118815279
sodium;2,3-dihydroxyterephthalic acid;hydride
CID 175464540
4-cyano-3-phenylphthalic acid
CID 151383359
3-cyano-6-ethyl-2-sulfanylbenzoic acid
CID 131117972
2-cyano-5-methylbenzoic acid
CID 66570727
4-bromo-2-(5-bromo-2-cyanophenoxy)benzoic acid
CID 114907004

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-hydroxy-2-sulfanylbenzoic acid?
The IUPAC name of 4-cyano-3-hydroxy-2-sulfanylbenzoic acid (CID 118827920) is 4-cyano-3-hydroxy-2-sulfanylbenzoic acid.
What is the SMILES notation for 4-cyano-3-hydroxy-2-sulfanylbenzoic acid?
The canonical SMILES for 4-cyano-3-hydroxy-2-sulfanylbenzoic acid is N#Cc1ccc(C(=O)O)c(S)c1O.
What is the InChIKey of 4-cyano-3-hydroxy-2-sulfanylbenzoic acid?
The InChIKey is JMTMBFNUIIRSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3S/c9-3-4-1-2-5(8(11)12)7(13)6(4)10/h1-2,10,13H,(H,11,12).
What are the key properties of 4-cyano-3-hydroxy-2-sulfanylbenzoic acid?
4-cyano-3-hydroxy-2-sulfanylbenzoic acid has a molecular weight of 195.20 g/mol, XLogP of 1.25, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-hydroxy-2-sulfanylbenzoic acid is sourced from PubChem (CID 118827920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).