2,4-dichloro-3-methylsulfanylbenzoic acid

C8H6Cl2O2S — CID 151077438

IUPAC2,4-dichloro-3-methylsulfanylbenzoic acid
SMILESCSc1c(Cl)ccc(C(=O)O)c1Cl
InChIInChI=1S/C8H6Cl2O2S/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyMJKHXWKEBKWSQJ-UHFFFAOYSA-N
MW237.11 g/mol
LogP3.41
Rot. Bonds2

About 2,4-dichloro-3-methylsulfanylbenzoic acid

2,4-dichloro-3-methylsulfanylbenzoic acid (PubChem CID 151077438) has the molecular formula C8H6Cl2O2S and a molecular weight of 237.11 g/mol. Its IUPAC name is 2,4-dichloro-3-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2,4-dichloro-3-methylsulfanylbenzoic acid
PubChem CID151077438
Molecular FormulaC8H6Cl2O2S
Molecular Weight237.11 g/mol
Exact Mass235.95
IUPAC Name2,4-dichloro-3-methylsulfanylbenzoic acid
SMILESCSc1c(Cl)ccc(C(=O)O)c1Cl
InChIInChI=1S/C8H6Cl2O2S/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyMJKHXWKEBKWSQJ-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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Related Compounds

4-chloro-2-fluoro-3-methylsulfanylbenzoic acid
CID 54132041
2,3-dichloro-4-methylsulfanylbenzoic acid
CID 14745482
sodium;hydride;2,3,4-trichlorobenzoic acid
CID 174433618
1,4-dichloro-2,3-bis(methylsulfanyl)benzene
CID 129229080
4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid
CID 18950329
2,4-dichloro-3-(trifluoromethyl)benzoic acid
CID 11680461
4-chloro-3-fluoro-2-methylbenzoic acid
CID 15218738
4-chloro-3-ethylsulfanyl-2-methylbenzoic acid
CID 66739177
1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone
CID 171367885
2,4-dichloro-3-propylbenzoic acid
CID 67726803
6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid
CID 155300840
methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate
CID 54088631

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-methylsulfanylbenzoic acid?
The IUPAC name of 2,4-dichloro-3-methylsulfanylbenzoic acid (CID 151077438) is 2,4-dichloro-3-methylsulfanylbenzoic acid.
What is the SMILES notation for 2,4-dichloro-3-methylsulfanylbenzoic acid?
The canonical SMILES for 2,4-dichloro-3-methylsulfanylbenzoic acid is CSc1c(Cl)ccc(C(=O)O)c1Cl.
What is the InChIKey of 2,4-dichloro-3-methylsulfanylbenzoic acid?
The InChIKey is MJKHXWKEBKWSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O2S/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 2,4-dichloro-3-methylsulfanylbenzoic acid?
2,4-dichloro-3-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 2,4-dichloro-3-methylsulfanylbenzoic acid is sourced from PubChem (CID 151077438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).