ethyl 3,4-dimethyl-2-methylsulfanylbenzoate

C12H16O2S — CID 18978007

IUPACethyl 3,4-dimethyl-2-methylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(C)c(C)c1SC
InChIInChI=1S/C12H16O2S/c1-5-14-12(13)10-7-6-8(2)9(3)11(10)15-4/h6-7H,5H2,1-4H3
InChIKeyJYNADXMTWWNVFA-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.20
Rot. Bonds3

About ethyl 3,4-dimethyl-2-methylsulfanylbenzoate

ethyl 3,4-dimethyl-2-methylsulfanylbenzoate (PubChem CID 18978007) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-2-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-2-methylsulfanylbenzoate
PubChem CID18978007
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Nameethyl 3,4-dimethyl-2-methylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(C)c(C)c1SC
InChIInChI=1S/C12H16O2S/c1-5-14-12(13)10-7-6-8(2)9(3)11(10)15-4/h6-7H,5H2,1-4H3
InChIKeyJYNADXMTWWNVFA-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
ethyl 2-formyl-3,4-dimethylbenzoate
CID 171024989
ethyl 2,3,6-trimethylbenzoate
CID 13126297
3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid
CID 134642602
ethyl 4-amino-3-fluoro-2-methylbenzoate
CID 131583478
ethyl 5-bromo-2-hydroxy-3-methyl-4-methylsulfanylbenzoate
CID 676949
ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate
CID 134644992
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 4-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 24974859
diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate
CID 21433203
ethyl 2,4-dimethyl-5-methylsulfanylbenzoate
CID 164892847

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-2-methylsulfanylbenzoate?
The IUPAC name of ethyl 3,4-dimethyl-2-methylsulfanylbenzoate (CID 18978007) is ethyl 3,4-dimethyl-2-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 3,4-dimethyl-2-methylsulfanylbenzoate?
The canonical SMILES for ethyl 3,4-dimethyl-2-methylsulfanylbenzoate is CCOC(=O)c1ccc(C)c(C)c1SC.
What is the InChIKey of ethyl 3,4-dimethyl-2-methylsulfanylbenzoate?
The InChIKey is JYNADXMTWWNVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-5-14-12(13)10-7-6-8(2)9(3)11(10)15-4/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 3,4-dimethyl-2-methylsulfanylbenzoate?
ethyl 3,4-dimethyl-2-methylsulfanylbenzoate has a molecular weight of 224.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-2-methylsulfanylbenzoate is sourced from PubChem (CID 18978007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).