ethyl 3-(methylsulfanylmethyl)benzoate

C11H14O2S — CID 112724862

IUPACethyl 3-(methylsulfanylmethyl)benzoate
SMILESCCOC(=O)c1cccc(CSC)c1
InChIInChI=1S/C11H14O2S/c1-3-13-11(12)10-6-4-5-9(7-10)8-14-2/h4-7H,3,8H2,1-2H3
InChIKeyMGJUPGTUCUMFNF-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.73
Rot. Bonds4

About ethyl 3-(methylsulfanylmethyl)benzoate

ethyl 3-(methylsulfanylmethyl)benzoate (PubChem CID 112724862) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is ethyl 3-(methylsulfanylmethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(methylsulfanylmethyl)benzoate
PubChem CID112724862
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Nameethyl 3-(methylsulfanylmethyl)benzoate
SMILESCCOC(=O)c1cccc(CSC)c1
InChIInChI=1S/C11H14O2S/c1-3-13-11(12)10-6-4-5-9(7-10)8-14-2/h4-7H,3,8H2,1-2H3
InChIKeyMGJUPGTUCUMFNF-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(methylsulfanylmethyl)benzoate?
The IUPAC name of ethyl 3-(methylsulfanylmethyl)benzoate (CID 112724862) is ethyl 3-(methylsulfanylmethyl)benzoate.
What is the SMILES notation for ethyl 3-(methylsulfanylmethyl)benzoate?
The canonical SMILES for ethyl 3-(methylsulfanylmethyl)benzoate is CCOC(=O)c1cccc(CSC)c1.
What is the InChIKey of ethyl 3-(methylsulfanylmethyl)benzoate?
The InChIKey is MGJUPGTUCUMFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-3-13-11(12)10-6-4-5-9(7-10)8-14-2/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 3-(methylsulfanylmethyl)benzoate?
ethyl 3-(methylsulfanylmethyl)benzoate has a molecular weight of 210.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 112724862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).