2-(3-chloro-2-cyanophenyl)sulfanylacetic acid

C9H6ClNO2S — CID 60701704

IUPAC2-(3-chloro-2-cyanophenyl)sulfanylacetic acid
SMILESN#Cc1c(Cl)cccc1SCC(=O)O
InChIInChI=1S/C9H6ClNO2S/c10-7-2-1-3-8(6(7)4-11)14-5-9(12)13/h1-3H,5H2,(H,12,13)
InChIKeyWJTHKHRHCJMPHG-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.39
Rot. Bonds3

About 2-(3-chloro-2-cyanophenyl)sulfanylacetic acid

2-(3-chloro-2-cyanophenyl)sulfanylacetic acid (PubChem CID 60701704) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is 2-(3-chloro-2-cyanophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-chloro-2-cyanophenyl)sulfanylacetic acid
PubChem CID60701704
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC Name2-(3-chloro-2-cyanophenyl)sulfanylacetic acid
SMILESN#Cc1c(Cl)cccc1SCC(=O)O
InChIInChI=1S/C9H6ClNO2S/c10-7-2-1-3-8(6(7)4-11)14-5-9(12)13/h1-3H,5H2,(H,12,13)
InChIKeyWJTHKHRHCJMPHG-UHFFFAOYSA-N
XLogP2.39
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-cyanophenyl)sulfanylacetic acid?
The IUPAC name of 2-(3-chloro-2-cyanophenyl)sulfanylacetic acid (CID 60701704) is 2-(3-chloro-2-cyanophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-chloro-2-cyanophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(3-chloro-2-cyanophenyl)sulfanylacetic acid is N#Cc1c(Cl)cccc1SCC(=O)O.
What is the InChIKey of 2-(3-chloro-2-cyanophenyl)sulfanylacetic acid?
The InChIKey is WJTHKHRHCJMPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c10-7-2-1-3-8(6(7)4-11)14-5-9(12)13/h1-3H,5H2,(H,12,13).
What are the key properties of 2-(3-chloro-2-cyanophenyl)sulfanylacetic acid?
2-(3-chloro-2-cyanophenyl)sulfanylacetic acid has a molecular weight of 227.67 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-cyanophenyl)sulfanylacetic acid is sourced from PubChem (CID 60701704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).