ethyl 2-benzylsulfanylacetate

C11H14O2S — CID 3344750

IUPACethyl 2-benzylsulfanylacetate
SMILESCCOC(=O)CSCc1ccccc1
InChIInChI=1S/C11H14O2S/c1-2-13-11(12)9-14-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyGRUYTQCKCHPMJF-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.48
Rot. Bonds5

About ethyl 2-benzylsulfanylacetate

ethyl 2-benzylsulfanylacetate (PubChem CID 3344750) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is ethyl 2-benzylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-benzylsulfanylacetate
PubChem CID3344750
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Nameethyl 2-benzylsulfanylacetate
SMILESCCOC(=O)CSCc1ccccc1
InChIInChI=1S/C11H14O2S/c1-2-13-11(12)9-14-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyGRUYTQCKCHPMJF-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfanylacetate?
The IUPAC name of ethyl 2-benzylsulfanylacetate (CID 3344750) is ethyl 2-benzylsulfanylacetate.
What is the SMILES notation for ethyl 2-benzylsulfanylacetate?
The canonical SMILES for ethyl 2-benzylsulfanylacetate is CCOC(=O)CSCc1ccccc1.
What is the InChIKey of ethyl 2-benzylsulfanylacetate?
The InChIKey is GRUYTQCKCHPMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-2-13-11(12)9-14-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 2-benzylsulfanylacetate?
ethyl 2-benzylsulfanylacetate has a molecular weight of 210.30 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylsulfanylacetate is sourced from PubChem (CID 3344750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).