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

C9H6ClNO2S — CID 130981743

IUPAC3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid
SMILESN#Cc1ccc(CCl)c(S)c1C(=O)O
InChIInChI=1S/C9H6ClNO2S/c10-3-5-1-2-6(4-11)7(8(5)14)9(12)13/h1-2,14H,3H2,(H,12,13)
InChIKeyQJGHRTUIZJGUGD-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.28
Rot. Bonds2

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

3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid (PubChem CID 130981743) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is 3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid
PubChem CID130981743
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC Name3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid
SMILESN#Cc1ccc(CCl)c(S)c1C(=O)O
InChIInChI=1S/C9H6ClNO2S/c10-3-5-1-2-6(4-11)7(8(5)14)9(12)13/h1-2,14H,3H2,(H,12,13)
InChIKeyQJGHRTUIZJGUGD-UHFFFAOYSA-N
XLogP2.28
TPSA61.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid
CID 134640354
3-cyano-6-ethyl-2-sulfanylbenzoic acid
CID 131117972
3-(chloromethyl)-2-cyano-6-sulfanylbenzoic acid
CID 130775278
3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid
CID 134626558
3-chloro-6-(chloromethyl)-2-cyanobenzoic acid
CID 130848171
3-(aminomethyl)-6-cyano-2-methylbenzoic acid
CID 131118349
2-(chloromethyl)-6-cyano-4-fluorobenzoic acid
CID 131051901
5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid
CID 130868489
2-(4-cyano-3-methyl-2-sulfanylphenyl)acetic acid
CID 118833062
3-cyano-6-ethyl-2-methylbenzoic acid
CID 130951339
2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid
CID 131555683
ethyl 6-cyano-3-(hydroxymethyl)-2-sulfanylbenzoate
CID 134641475

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid?
The IUPAC name of 3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid (CID 130981743) is 3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid.
What is the SMILES notation for 3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid?
The canonical SMILES for 3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid is N#Cc1ccc(CCl)c(S)c1C(=O)O.
What is the InChIKey of 3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid?
The InChIKey is QJGHRTUIZJGUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c10-3-5-1-2-6(4-11)7(8(5)14)9(12)13/h1-2,14H,3H2,(H,12,13).
What are the key properties of 3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid?
3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid has a molecular weight of 227.67 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid is sourced from PubChem (CID 130981743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).