methyl 3-ethyl-5-ethylsulfanylbenzoate

C12H16O2S — CID 91876272

IUPACmethyl 3-ethyl-5-ethylsulfanylbenzoate
SMILESCCSc1cc(CC)cc(C(=O)OC)c1
InChIInChI=1S/C12H16O2S/c1-4-9-6-10(12(13)14-3)8-11(7-9)15-5-2/h6-8H,4-5H2,1-3H3
InChIKeyXFRCAPOLQZTLIZ-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.15
Rot. Bonds4

About methyl 3-ethyl-5-ethylsulfanylbenzoate

methyl 3-ethyl-5-ethylsulfanylbenzoate (PubChem CID 91876272) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is methyl 3-ethyl-5-ethylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-ethyl-5-ethylsulfanylbenzoate
PubChem CID91876272
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namemethyl 3-ethyl-5-ethylsulfanylbenzoate
SMILESCCSc1cc(CC)cc(C(=O)OC)c1
InChIInChI=1S/C12H16O2S/c1-4-9-6-10(12(13)14-3)8-11(7-9)15-5-2/h6-8H,4-5H2,1-3H3
InChIKeyXFRCAPOLQZTLIZ-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-ethyl-5-ethylsulfanylbenzoate 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

methyl 3-amino-5-ethylsulfanylbenzoate
CID 91876098
methyl 3-ethenyl-5-ethylbenzoate
CID 118269406
ethyl 3-amino-5-ethylsulfanylbenzoate
CID 69357378
methyl 3-ethyl-5-(methoxymethoxy)benzoate
CID 59017125
5-ethylsulfanylbenzene-1,3-dicarboxylic acid
CID 70906654
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 5-ethylpyridine-3-carboxylate
CID 5323747
methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate
CID 58925292
methyl 4-ethyl-2-ethylsulfanylbenzoate
CID 91876490
methyl 3-fluorosulfanyl-5-hydroxybenzoate
CID 155781808
methyl 3-fluoro-5-(2-phenylethylsulfanyl)benzoate
CID 155206792
ethyl 3-cyano-5-ethylsulfanylbenzoate
CID 91876057

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-5-ethylsulfanylbenzoate?
The IUPAC name of methyl 3-ethyl-5-ethylsulfanylbenzoate (CID 91876272) is methyl 3-ethyl-5-ethylsulfanylbenzoate.
What is the SMILES notation for methyl 3-ethyl-5-ethylsulfanylbenzoate?
The canonical SMILES for methyl 3-ethyl-5-ethylsulfanylbenzoate is CCSc1cc(CC)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-ethyl-5-ethylsulfanylbenzoate?
The InChIKey is XFRCAPOLQZTLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-4-9-6-10(12(13)14-3)8-11(7-9)15-5-2/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 3-ethyl-5-ethylsulfanylbenzoate?
methyl 3-ethyl-5-ethylsulfanylbenzoate has a molecular weight of 224.32 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-5-ethylsulfanylbenzoate is sourced from PubChem (CID 91876272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).