2-chloro-3-methylsulfanylbenzoic acid

C8H7ClO2S — CID 91881195

IUPAC2-chloro-3-methylsulfanylbenzoic acid
SMILESCSc1cccc(C(=O)O)c1Cl
InChIInChI=1S/C8H7ClO2S/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeySPILZNXIVVCKEG-UHFFFAOYSA-N
MW202.66 g/mol
LogP2.76
Rot. Bonds2

About 2-chloro-3-methylsulfanylbenzoic acid

2-chloro-3-methylsulfanylbenzoic acid (PubChem CID 91881195) has the molecular formula C8H7ClO2S and a molecular weight of 202.66 g/mol. Its IUPAC name is 2-chloro-3-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-methylsulfanylbenzoic acid
PubChem CID91881195
Molecular FormulaC8H7ClO2S
Molecular Weight202.66 g/mol
Exact Mass201.99
IUPAC Name2-chloro-3-methylsulfanylbenzoic acid
SMILESCSc1cccc(C(=O)O)c1Cl
InChIInChI=1S/C8H7ClO2S/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeySPILZNXIVVCKEG-UHFFFAOYSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylsulfanylbenzoic acid?
The IUPAC name of 2-chloro-3-methylsulfanylbenzoic acid (CID 91881195) is 2-chloro-3-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-3-methylsulfanylbenzoic acid?
The canonical SMILES for 2-chloro-3-methylsulfanylbenzoic acid is CSc1cccc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-3-methylsulfanylbenzoic acid?
The InChIKey is SPILZNXIVVCKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2S/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of 2-chloro-3-methylsulfanylbenzoic acid?
2-chloro-3-methylsulfanylbenzoic acid has a molecular weight of 202.66 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methylsulfanylbenzoic acid is sourced from PubChem (CID 91881195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).