2,3-dichloro-4-methylsulfanylbenzoic acid

C8H6Cl2O2S — CID 14745482

IUPAC2,3-dichloro-4-methylsulfanylbenzoic acid
SMILESCSc1ccc(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C8H6Cl2O2S/c1-13-5-3-2-4(8(11)12)6(9)7(5)10/h2-3H,1H3,(H,11,12)
InChIKeyLHDQVHWRDCUBGQ-UHFFFAOYSA-N
MW237.11 g/mol
LogP3.41
Rot. Bonds2

About 2,3-dichloro-4-methylsulfanylbenzoic acid

2,3-dichloro-4-methylsulfanylbenzoic acid (PubChem CID 14745482) has the molecular formula C8H6Cl2O2S and a molecular weight of 237.11 g/mol. Its IUPAC name is 2,3-dichloro-4-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2,3-dichloro-4-methylsulfanylbenzoic acid
PubChem CID14745482
Molecular FormulaC8H6Cl2O2S
Molecular Weight237.11 g/mol
Exact Mass235.95
IUPAC Name2,3-dichloro-4-methylsulfanylbenzoic acid
SMILESCSc1ccc(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C8H6Cl2O2S/c1-13-5-3-2-4(8(11)12)6(9)7(5)10/h2-3H,1H3,(H,11,12)
InChIKeyLHDQVHWRDCUBGQ-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.11
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-methylsulfanylbenzoic acid?
The IUPAC name of 2,3-dichloro-4-methylsulfanylbenzoic acid (CID 14745482) is 2,3-dichloro-4-methylsulfanylbenzoic acid.
What is the SMILES notation for 2,3-dichloro-4-methylsulfanylbenzoic acid?
The canonical SMILES for 2,3-dichloro-4-methylsulfanylbenzoic acid is CSc1ccc(C(=O)O)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-methylsulfanylbenzoic acid?
The InChIKey is LHDQVHWRDCUBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O2S/c1-13-5-3-2-4(8(11)12)6(9)7(5)10/h2-3H,1H3,(H,11,12).
What are the key properties of 2,3-dichloro-4-methylsulfanylbenzoic acid?
2,3-dichloro-4-methylsulfanylbenzoic acid has a molecular weight of 237.11 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-methylsulfanylbenzoic acid is sourced from PubChem (CID 14745482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).