2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid

C10H8BrNO2S — CID 134640264

IUPAC2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid
SMILESN#Cc1c(CBr)cc(S)cc1CC(=O)O
InChIInChI=1S/C10H8BrNO2S/c11-4-7-2-8(15)1-6(3-10(13)14)9(7)5-12/h1-2,15H,3-4H2,(H,13,14)
InChIKeyRAZPCLBYPPQBIW-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.37
Rot. Bonds3

About 2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid

2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid (PubChem CID 134640264) has the molecular formula C10H8BrNO2S and a molecular weight of 286.15 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid
PubChem CID134640264
Molecular FormulaC10H8BrNO2S
Molecular Weight286.15 g/mol
Exact Mass284.95
IUPAC Name2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid
SMILESN#Cc1c(CBr)cc(S)cc1CC(=O)O
InChIInChI=1S/C10H8BrNO2S/c11-4-7-2-8(15)1-6(3-10(13)14)9(7)5-12/h1-2,15H,3-4H2,(H,13,14)
InChIKeyRAZPCLBYPPQBIW-UHFFFAOYSA-N
XLogP2.37
TPSA61.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.37
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-(2-cyano-3-ethyl-5-sulfanylphenyl)acetic acid
CID 135742976
2-[2-(bromomethyl)-3-cyano-5-sulfanylphenyl]acetic acid
CID 134640259
2-[3-(bromomethyl)-4-cyano-5-ethylphenyl]acetic acid
CID 131263491
2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid
CID 131288990
2-(3-cyano-2-methyl-5-sulfanylphenyl)acetic acid
CID 131189544
2-[2-(bromomethyl)-4-cyano-6-sulfanylphenyl]acetic acid
CID 134640261
methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate
CID 134646019
2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid
CID 130866987
5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid
CID 130698645
ethyl 2-[3-(bromomethyl)-4-cyano-5-sulfanylphenyl]acetate
CID 134652883
2-(3-amino-2-cyano-5-fluorophenyl)acetic acid
CID 171010790
6-(bromomethyl)-2-cyano-3-ethylbenzoic acid
CID 131625098

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid (CID 134640264) is 2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid is N#Cc1c(CBr)cc(S)cc1CC(=O)O.
What is the InChIKey of 2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid?
The InChIKey is RAZPCLBYPPQBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2S/c11-4-7-2-8(15)1-6(3-10(13)14)9(7)5-12/h1-2,15H,3-4H2,(H,13,14).
What are the key properties of 2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid?
2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid has a molecular weight of 286.15 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid is sourced from PubChem (CID 134640264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).