ethyl 4-ethylsulfanyl-2-methylbenzoate

C12H16O2S — CID 91876396

IUPACethyl 4-ethylsulfanyl-2-methylbenzoate
SMILESCCOC(=O)c1ccc(SCC)cc1C
InChIInChI=1S/C12H16O2S/c1-4-14-12(13)11-7-6-10(15-5-2)8-9(11)3/h6-8H,4-5H2,1-3H3
InChIKeyOOCMGJCJKSYXQW-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.28
Rot. Bonds4

About ethyl 4-ethylsulfanyl-2-methylbenzoate

ethyl 4-ethylsulfanyl-2-methylbenzoate (PubChem CID 91876396) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is ethyl 4-ethylsulfanyl-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-ethylsulfanyl-2-methylbenzoate
PubChem CID91876396
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Nameethyl 4-ethylsulfanyl-2-methylbenzoate
SMILESCCOC(=O)c1ccc(SCC)cc1C
InChIInChI=1S/C12H16O2S/c1-4-14-12(13)11-7-6-10(15-5-2)8-9(11)3/h6-8H,4-5H2,1-3H3
InChIKeyOOCMGJCJKSYXQW-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-ethylsulfanyl-2-hydroxybenzoate
CID 91876432
2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid
CID 91876309
ethyl 4-ethylsulfanyl-2-methoxybenzoate
CID 91876131
ethyl 2-bromo-5-ethylsulfanylbenzoate
CID 91876306
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate
CID 18691612
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
(4-ethoxycarbonyl-3-methylphenyl)boronic acid
CID 131676857
ethyl 2-ethylsulfanyl-4-fluorobenzoate
CID 91875883
2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid
CID 12993801
ethyl 2-(2-methyl-4-methylsulfanylphenyl)-2-oxoacetate
CID 117349385
ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate
CID 86637356

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethylsulfanyl-2-methylbenzoate?
The IUPAC name of ethyl 4-ethylsulfanyl-2-methylbenzoate (CID 91876396) is ethyl 4-ethylsulfanyl-2-methylbenzoate.
What is the SMILES notation for ethyl 4-ethylsulfanyl-2-methylbenzoate?
The canonical SMILES for ethyl 4-ethylsulfanyl-2-methylbenzoate is CCOC(=O)c1ccc(SCC)cc1C.
What is the InChIKey of ethyl 4-ethylsulfanyl-2-methylbenzoate?
The InChIKey is OOCMGJCJKSYXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-4-14-12(13)11-7-6-10(15-5-2)8-9(11)3/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 4-ethylsulfanyl-2-methylbenzoate?
ethyl 4-ethylsulfanyl-2-methylbenzoate has a molecular weight of 224.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethylsulfanyl-2-methylbenzoate is sourced from PubChem (CID 91876396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).