2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid

C10H8ClNO2S — CID 134640354

IUPAC2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid
SMILESN#Cc1ccc(CCl)c(CC(=O)O)c1S
InChIInChI=1S/C10H8ClNO2S/c11-4-6-1-2-7(5-12)10(15)8(6)3-9(13)14/h1-2,15H,3-4H2,(H,13,14)
InChIKeyLJACPPKYMSGWIA-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.21
Rot. Bonds3

About 2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid

2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid (PubChem CID 134640354) has the molecular formula C10H8ClNO2S and a molecular weight of 241.70 g/mol. Its IUPAC name is 2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid
PubChem CID134640354
Molecular FormulaC10H8ClNO2S
Molecular Weight241.70 g/mol
Exact Mass241.00
IUPAC Name2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid
SMILESN#Cc1ccc(CCl)c(CC(=O)O)c1S
InChIInChI=1S/C10H8ClNO2S/c11-4-6-1-2-7(5-12)10(15)8(6)3-9(13)14/h1-2,15H,3-4H2,(H,13,14)
InChIKeyLJACPPKYMSGWIA-UHFFFAOYSA-N
XLogP2.21
TPSA61.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.21
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-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid
CID 131555683
3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid
CID 130981743
2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid
CID 131393292
2-[2-chloro-3-(chloromethyl)-4-cyanophenyl]acetic acid
CID 131469105
2-[2-(chloromethyl)-4-cyano-3-methylphenyl]acetic acid
CID 131595590
2-[6-chloro-2-(chloromethyl)-3-cyanophenyl]acetic acid
CID 131479799
2-(4-cyano-3-methyl-2-sulfanylphenyl)acetic acid
CID 118833062
2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid
CID 131521523
2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid
CID 131291088
2-[3-(chloromethyl)-2-cyano-6-methylphenyl]acetic acid
CID 131589818
2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid
CID 131262539
2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid
CID 130838412

Frequently Asked Questions

What is the IUPAC name of 2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid?
The IUPAC name of 2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid (CID 134640354) is 2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid is N#Cc1ccc(CCl)c(CC(=O)O)c1S.
What is the InChIKey of 2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid?
The InChIKey is LJACPPKYMSGWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S/c11-4-6-1-2-7(5-12)10(15)8(6)3-9(13)14/h1-2,15H,3-4H2,(H,13,14).
What are the key properties of 2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid?
2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid has a molecular weight of 241.70 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid is sourced from PubChem (CID 134640354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).