ethyl 2,4-dimethyl-5-methylsulfanylbenzoate

C12H16O2S — CID 164892847

IUPACethyl 2,4-dimethyl-5-methylsulfanylbenzoate
SMILESCCOC(=O)c1cc(SC)c(C)cc1C
InChIInChI=1S/C12H16O2S/c1-5-14-12(13)10-7-11(15-4)9(3)6-8(10)2/h6-7H,5H2,1-4H3
InChIKeyIWGCRPUGBNYHOU-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.20
Rot. Bonds3

About ethyl 2,4-dimethyl-5-methylsulfanylbenzoate

ethyl 2,4-dimethyl-5-methylsulfanylbenzoate (PubChem CID 164892847) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-methylsulfanylbenzoate
PubChem CID164892847
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Nameethyl 2,4-dimethyl-5-methylsulfanylbenzoate
SMILESCCOC(=O)c1cc(SC)c(C)cc1C
InChIInChI=1S/C12H16O2S/c1-5-14-12(13)10-7-11(15-4)9(3)6-8(10)2/h6-7H,5H2,1-4H3
InChIKeyIWGCRPUGBNYHOU-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 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 3,4-dimethyl-2-methylsulfanylbenzoate
CID 18978007
ethyl 2-methyl-6-methylsulfanylbenzoate
CID 91880992
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate
CID 134643770
ethyl 3-hydrazinyl-4-methylsulfanylbenzoate
CID 134642597
diethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate
CID 560430
ethyl 5-ethoxy-4-iodo-2-methylbenzoate
CID 162352683
ethyl 4-ethylsulfanyl-2-methylbenzoate
CID 91876396

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-methylsulfanylbenzoate?
The IUPAC name of ethyl 2,4-dimethyl-5-methylsulfanylbenzoate (CID 164892847) is ethyl 2,4-dimethyl-5-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-methylsulfanylbenzoate?
The canonical SMILES for ethyl 2,4-dimethyl-5-methylsulfanylbenzoate is CCOC(=O)c1cc(SC)c(C)cc1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-methylsulfanylbenzoate?
The InChIKey is IWGCRPUGBNYHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-5-14-12(13)10-7-11(15-4)9(3)6-8(10)2/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 2,4-dimethyl-5-methylsulfanylbenzoate?
ethyl 2,4-dimethyl-5-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 2,4-dimethyl-5-methylsulfanylbenzoate is sourced from PubChem (CID 164892847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).