3-chloro-4-methylsulfanylbenzoic acid

C8H7ClO2S — CID 63090195

IUPAC3-chloro-4-methylsulfanylbenzoic acid
SMILESCSc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C8H7ClO2S/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKeyMHBICPOTGDXESM-UHFFFAOYSA-N
MW202.66 g/mol
LogP2.76
Rot. Bonds2

About 3-chloro-4-methylsulfanylbenzoic acid

3-chloro-4-methylsulfanylbenzoic acid (PubChem CID 63090195) has the molecular formula C8H7ClO2S and a molecular weight of 202.66 g/mol. Its IUPAC name is 3-chloro-4-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-chloro-4-methylsulfanylbenzoic acid
PubChem CID63090195
Molecular FormulaC8H7ClO2S
Molecular Weight202.66 g/mol
Exact Mass201.99
IUPAC Name3-chloro-4-methylsulfanylbenzoic acid
SMILESCSc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C8H7ClO2S/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKeyMHBICPOTGDXESM-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 3-chloro-4-methylsulfanylbenzoic acid?
The IUPAC name of 3-chloro-4-methylsulfanylbenzoic acid (CID 63090195) is 3-chloro-4-methylsulfanylbenzoic acid.
What is the SMILES notation for 3-chloro-4-methylsulfanylbenzoic acid?
The canonical SMILES for 3-chloro-4-methylsulfanylbenzoic acid is CSc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-methylsulfanylbenzoic acid?
The InChIKey is MHBICPOTGDXESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2S/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11).
What are the key properties of 3-chloro-4-methylsulfanylbenzoic acid?
3-chloro-4-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 3-chloro-4-methylsulfanylbenzoic acid is sourced from PubChem (CID 63090195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).