ethyl 2-methyl-6-methylsulfanylbenzoate

C11H14O2S — CID 91880992

IUPACethyl 2-methyl-6-methylsulfanylbenzoate
SMILESCCOC(=O)c1c(C)cccc1SC
InChIInChI=1S/C11H14O2S/c1-4-13-11(12)10-8(2)6-5-7-9(10)14-3/h5-7H,4H2,1-3H3
InChIKeyOVBMLNGGVDQMBB-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.89
Rot. Bonds3

About ethyl 2-methyl-6-methylsulfanylbenzoate

ethyl 2-methyl-6-methylsulfanylbenzoate (PubChem CID 91880992) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is ethyl 2-methyl-6-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-methyl-6-methylsulfanylbenzoate
PubChem CID91880992
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Nameethyl 2-methyl-6-methylsulfanylbenzoate
SMILESCCOC(=O)c1c(C)cccc1SC
InChIInChI=1S/C11H14O2S/c1-4-13-11(12)10-8(2)6-5-7-9(10)14-3/h5-7H,4H2,1-3H3
InChIKeyOVBMLNGGVDQMBB-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate
CID 134641012
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914
ethyl 2-(aminomethyl)-6-methylbenzoate;hydrochloride
CID 121231840
ethyl 2-methyl-6-(2-oxopropyl)benzoate
CID 134632319
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 2,3,6-trimethylbenzoate
CID 13126297
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate
CID 13478112
ethyl 2-(2-hydroxyethoxy)-6-methylbenzoate
CID 10585223
ethyl 2-methyl-6-(3-oxopropyl)benzoate
CID 134632321

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-methylsulfanylbenzoate?
The IUPAC name of ethyl 2-methyl-6-methylsulfanylbenzoate (CID 91880992) is ethyl 2-methyl-6-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 2-methyl-6-methylsulfanylbenzoate?
The canonical SMILES for ethyl 2-methyl-6-methylsulfanylbenzoate is CCOC(=O)c1c(C)cccc1SC.
What is the InChIKey of ethyl 2-methyl-6-methylsulfanylbenzoate?
The InChIKey is OVBMLNGGVDQMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-4-13-11(12)10-8(2)6-5-7-9(10)14-3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-6-methylsulfanylbenzoate?
ethyl 2-methyl-6-methylsulfanylbenzoate has a molecular weight of 210.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-methylsulfanylbenzoate is sourced from PubChem (CID 91880992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).