5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid

C9H6ClNO2S — CID 130868489

IUPAC5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid
SMILESN#Cc1cc(S)c(C(=O)O)cc1CCl
InChIInChI=1S/C9H6ClNO2S/c10-3-5-1-7(9(12)13)8(14)2-6(5)4-11/h1-2,14H,3H2,(H,12,13)
InChIKeyMULHUVFRZWJIIR-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.28
Rot. Bonds2

About 5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid

5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid (PubChem CID 130868489) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is 5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid.

Molecular Properties

Compound Name5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid
PubChem CID130868489
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC Name5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid
SMILESN#Cc1cc(S)c(C(=O)O)cc1CCl
InChIInChI=1S/C9H6ClNO2S/c10-3-5-1-7(9(12)13)8(14)2-6(5)4-11/h1-2,14H,3H2,(H,12,13)
InChIKeyMULHUVFRZWJIIR-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

5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid
CID 131030296
4-(chloromethyl)-5-cyano-2-methoxybenzoic acid
CID 131530337
5-(chloromethyl)-2-cyano-4-nitrobenzoic acid
CID 131489469
2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid
CID 131378683
3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid
CID 130981743
5-(aminomethyl)-2-chloro-4-cyanobenzoic acid
CID 131027958
methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate
CID 131273051
ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate
CID 131458672
methyl 5-(chloromethyl)-4-cyano-2-methoxybenzoate
CID 131373859
5-(chloromethyl)-3-cyano-2-fluorobenzoic acid
CID 131143725
3-(chloromethyl)-2-cyano-6-sulfanylbenzoic acid
CID 130775278
ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134651357

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid?
The IUPAC name of 5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid (CID 130868489) is 5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid.
What is the SMILES notation for 5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid?
The canonical SMILES for 5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid is N#Cc1cc(S)c(C(=O)O)cc1CCl.
What is the InChIKey of 5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid?
The InChIKey is MULHUVFRZWJIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c10-3-5-1-7(9(12)13)8(14)2-6(5)4-11/h1-2,14H,3H2,(H,12,13).
What are the key properties of 5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid?
5-(chloromethyl)-4-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 5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid is sourced from PubChem (CID 130868489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).