2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid

C12H13Cl3O2S — CID 125496874

IUPAC2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid
SMILESCCSc1c(C(Cl)(Cl)Cl)ccc(C(=O)O)c1CC
InChIInChI=1S/C12H13Cl3O2S/c1-3-7-8(11(16)17)5-6-9(12(13,14)15)10(7)18-4-2/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyMKHRXXAORFGNJM-UHFFFAOYSA-N
MW327.66 g/mol
LogP4.89
Rot. Bonds4

About 2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid

2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid (PubChem CID 125496874) has the molecular formula C12H13Cl3O2S and a molecular weight of 327.66 g/mol. Its IUPAC name is 2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid.

Molecular Properties

Compound Name2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid
PubChem CID125496874
Molecular FormulaC12H13Cl3O2S
Molecular Weight327.66 g/mol
Exact Mass325.97
IUPAC Name2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid
SMILESCCSc1c(C(Cl)(Cl)Cl)ccc(C(=O)O)c1CC
InChIInChI=1S/C12H13Cl3O2S/c1-3-7-8(11(16)17)5-6-9(12(13,14)15)10(7)18-4-2/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyMKHRXXAORFGNJM-UHFFFAOYSA-N
XLogP4.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.66
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-ethylsulfanyl-2-methyl-4-(trichloromethyl)benzoic acid
CID 125497287
2,4-diethyl-3-ethylsulfanylbenzoic acid
CID 125468277
2-ethyl-3-ethylsulfonyl-4-(trichloromethyl)benzoic acid
CID 125496858
3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid
CID 125496790
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid
CID 125497283
4-chloro-3-ethylsulfanyl-2-methylbenzoic acid
CID 66739177
4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid
CID 125496718
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid
CID 125497008
2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid
CID 159775036
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477
4-chloro-2-ethyl-3-hydroxybenzoic acid
CID 174469710
1-ethylnaphthalene-2-carboxylic acid
CID 22762218

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid?
The IUPAC name of 2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid (CID 125496874) is 2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid.
What is the SMILES notation for 2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid?
The canonical SMILES for 2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid is CCSc1c(C(Cl)(Cl)Cl)ccc(C(=O)O)c1CC.
What is the InChIKey of 2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid?
The InChIKey is MKHRXXAORFGNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3O2S/c1-3-7-8(11(16)17)5-6-9(12(13,14)15)10(7)18-4-2/h5-6H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid?
2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid has a molecular weight of 327.66 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-ethylsulfanyl-4-(trichloromethyl)benzoic acid is sourced from PubChem (CID 125496874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).