5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid

C9H6BrNO2S — CID 130698645

IUPAC5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid
SMILESN#Cc1c(S)cc(CBr)cc1C(=O)O
InChIInChI=1S/C9H6BrNO2S/c10-3-5-1-6(9(12)13)7(4-11)8(14)2-5/h1-2,14H,3H2,(H,12,13)
InChIKeyGLVSXRJFXAAIKH-UHFFFAOYSA-N
MW272.12 g/mol
LogP2.44
Rot. Bonds2

About 5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid

5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid (PubChem CID 130698645) has the molecular formula C9H6BrNO2S and a molecular weight of 272.12 g/mol. Its IUPAC name is 5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid.

Molecular Properties

Compound Name5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid
PubChem CID130698645
Molecular FormulaC9H6BrNO2S
Molecular Weight272.12 g/mol
Exact Mass270.93
IUPAC Name5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid
SMILESN#Cc1c(S)cc(CBr)cc1C(=O)O
InChIInChI=1S/C9H6BrNO2S/c10-3-5-1-6(9(12)13)7(4-11)8(14)2-5/h1-2,14H,3H2,(H,12,13)
InChIKeyGLVSXRJFXAAIKH-UHFFFAOYSA-N
XLogP2.44
TPSA61.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid?
The IUPAC name of 5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid (CID 130698645) is 5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid.
What is the SMILES notation for 5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid?
The canonical SMILES for 5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid is N#Cc1c(S)cc(CBr)cc1C(=O)O.
What is the InChIKey of 5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid?
The InChIKey is GLVSXRJFXAAIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2S/c10-3-5-1-6(9(12)13)7(4-11)8(14)2-5/h1-2,14H,3H2,(H,12,13).
What are the key properties of 5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid?
5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid has a molecular weight of 272.12 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid is sourced from PubChem (CID 130698645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).