2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid

C9H7NO3S — CID 130935548

IUPAC2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid
SMILESN#Cc1c(CO)ccc(S)c1C(=O)O
InChIInChI=1S/C9H7NO3S/c10-3-6-5(4-11)1-2-7(14)8(6)9(12)13/h1-2,11,14H,4H2,(H,12,13)
InChIKeyDABVEIBYTMTUKR-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.04
Rot. Bonds2

About 2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid

2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid (PubChem CID 130935548) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is 2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid.

Molecular Properties

Compound Name2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid
PubChem CID130935548
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Name2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid
SMILESN#Cc1c(CO)ccc(S)c1C(=O)O
InChIInChI=1S/C9H7NO3S/c10-3-6-5(4-11)1-2-7(14)8(6)9(12)13/h1-2,11,14H,4H2,(H,12,13)
InChIKeyDABVEIBYTMTUKR-UHFFFAOYSA-N
XLogP1.04
TPSA81.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.04
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

3-(chloromethyl)-2-cyano-6-sulfanylbenzoic acid
CID 130775278
2-cyano-3-ethyl-6-hydroxybenzoic acid
CID 118994597
2-[3-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid
CID 131550866
6-(bromomethyl)-2-cyano-3-ethylbenzoic acid
CID 131625098
3-cyano-6-ethyl-2-sulfanylbenzoic acid
CID 131117972
3-chloro-6-(chloromethyl)-2-cyanobenzoic acid
CID 130848171
2-cyano-6-ethyl-3-iodobenzoic acid
CID 118995787
3-chloro-2-cyano-6-ethylbenzoic acid
CID 130775405
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909
2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid
CID 131315299
3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid
CID 130981743
6-cyanobenzene-1,2,3,4,5-pentacarboxylic acid
CID 139992320

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid?
The IUPAC name of 2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid (CID 130935548) is 2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid.
What is the SMILES notation for 2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid?
The canonical SMILES for 2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid is N#Cc1c(CO)ccc(S)c1C(=O)O.
What is the InChIKey of 2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid?
The InChIKey is DABVEIBYTMTUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c10-3-6-5(4-11)1-2-7(14)8(6)9(12)13/h1-2,11,14H,4H2,(H,12,13).
What are the key properties of 2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid?
2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid has a molecular weight of 209.23 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(hydroxymethyl)-6-sulfanylbenzoic acid is sourced from PubChem (CID 130935548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).