4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid

C11H13ClO2S2 — CID 18950329

IUPAC4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid
SMILESCCSCc1c(Cl)ccc(C(=O)O)c1SC
InChIInChI=1S/C11H13ClO2S2/c1-3-16-6-8-9(12)5-4-7(11(13)14)10(8)15-2/h4-5H,3,6H2,1-2H3,(H,13,14)
InChIKeyBZDDTYNILFKRAB-UHFFFAOYSA-N
MW276.81 g/mol
LogP4.01
Rot. Bonds5

About 4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid

4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid (PubChem CID 18950329) has the molecular formula C11H13ClO2S2 and a molecular weight of 276.81 g/mol. Its IUPAC name is 4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid
PubChem CID18950329
Molecular FormulaC11H13ClO2S2
Molecular Weight276.81 g/mol
Exact Mass276.00
IUPAC Name4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid
SMILESCCSCc1c(Cl)ccc(C(=O)O)c1SC
InChIInChI=1S/C11H13ClO2S2/c1-3-16-6-8-9(12)5-4-7(11(13)14)10(8)15-2/h4-5H,3,6H2,1-2H3,(H,13,14)
InChIKeyBZDDTYNILFKRAB-UHFFFAOYSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dichloro-3-methylsulfanylbenzoic acid
CID 151077438
methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate
CID 18950285
4-chloro-2-fluoro-3-methylsulfanylbenzoic acid
CID 54132041
4-chloro-3-ethyl-2-fluorobenzoic acid
CID 171366815
1,3-dichloro-2-(ethylsulfanylmethyl)benzene
CID 59881902
4-chloro-3-ethylsulfanyl-2-methylbenzoic acid
CID 66739177
4-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 106698577
2,4-dichloro-3-propylbenzoic acid
CID 67726803
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
4-chloro-2-ethyl-3-hydroxybenzoic acid
CID 174469710
4-chloro-3-hydroxy-2-prop-2-enylbenzoic acid
CID 141207283
3-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 107119816

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid?
The IUPAC name of 4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid (CID 18950329) is 4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid?
The canonical SMILES for 4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid is CCSCc1c(Cl)ccc(C(=O)O)c1SC.
What is the InChIKey of 4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid?
The InChIKey is BZDDTYNILFKRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S2/c1-3-16-6-8-9(12)5-4-7(11(13)14)10(8)15-2/h4-5H,3,6H2,1-2H3,(H,13,14).
What are the key properties of 4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid?
4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid has a molecular weight of 276.81 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid is sourced from PubChem (CID 18950329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).