4-chloro-3-ethylsulfanyl-2-methylbenzoic acid

C10H11ClO2S — CID 66739177

IUPAC4-chloro-3-ethylsulfanyl-2-methylbenzoic acid
SMILESCCSc1c(Cl)ccc(C(=O)O)c1C
InChIInChI=1S/C10H11ClO2S/c1-3-14-9-6(2)7(10(12)13)4-5-8(9)11/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyDKGYZGBIGCYNIV-UHFFFAOYSA-N
MW230.72 g/mol
LogP3.46
Rot. Bonds3

About 4-chloro-3-ethylsulfanyl-2-methylbenzoic acid

4-chloro-3-ethylsulfanyl-2-methylbenzoic acid (PubChem CID 66739177) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is 4-chloro-3-ethylsulfanyl-2-methylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-ethylsulfanyl-2-methylbenzoic acid
PubChem CID66739177
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Name4-chloro-3-ethylsulfanyl-2-methylbenzoic acid
SMILESCCSc1c(Cl)ccc(C(=O)O)c1C
InChIInChI=1S/C10H11ClO2S/c1-3-14-9-6(2)7(10(12)13)4-5-8(9)11/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyDKGYZGBIGCYNIV-UHFFFAOYSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid
CID 125497287
4-cyclopropyl-3-ethylsulfanyl-2-methylbenzoic acid
CID 125469051
4-chloro-3-fluoro-2-methylbenzoic acid
CID 15218738
2,3-dimethylterephthalic acid
CID 158313107
2,4-dichloro-3-methylsulfanylbenzoic acid
CID 151077438
6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid
CID 63380230
2,4-diethyl-3-ethylsulfanylbenzoic acid
CID 125468277
4-chloro-2-fluoro-3-methylsulfanylbenzoic acid
CID 54132041
2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid
CID 125496874
4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid
CID 18950329
3-[(2,4-dichlorophenyl)sulfanylmethyl]-2-methylbenzoic acid
CID 176888132
3-chloro-2-ethylsulfanyl-N,N-dimethylbenzamide
CID 10435549

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethylsulfanyl-2-methylbenzoic acid?
The IUPAC name of 4-chloro-3-ethylsulfanyl-2-methylbenzoic acid (CID 66739177) is 4-chloro-3-ethylsulfanyl-2-methylbenzoic acid.
What is the SMILES notation for 4-chloro-3-ethylsulfanyl-2-methylbenzoic acid?
The canonical SMILES for 4-chloro-3-ethylsulfanyl-2-methylbenzoic acid is CCSc1c(Cl)ccc(C(=O)O)c1C.
What is the InChIKey of 4-chloro-3-ethylsulfanyl-2-methylbenzoic acid?
The InChIKey is DKGYZGBIGCYNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c1-3-14-9-6(2)7(10(12)13)4-5-8(9)11/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 4-chloro-3-ethylsulfanyl-2-methylbenzoic acid?
4-chloro-3-ethylsulfanyl-2-methylbenzoic acid has a molecular weight of 230.72 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethylsulfanyl-2-methylbenzoic acid is sourced from PubChem (CID 66739177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).