ethyl 2-phenylsulfanylpropanoate

C11H14O2S — CID 4059370

IUPACethyl 2-phenylsulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C11H14O2S/c1-3-13-11(12)9(2)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyAFQJVOVRMATZLA-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.73
Rot. Bonds4

About ethyl 2-phenylsulfanylpropanoate

ethyl 2-phenylsulfanylpropanoate (PubChem CID 4059370) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is ethyl 2-phenylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-phenylsulfanylpropanoate
PubChem CID4059370
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Nameethyl 2-phenylsulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C11H14O2S/c1-3-13-11(12)9(2)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyAFQJVOVRMATZLA-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 2-phenylsulfanylpropanoate?
The IUPAC name of ethyl 2-phenylsulfanylpropanoate (CID 4059370) is ethyl 2-phenylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-phenylsulfanylpropanoate?
The canonical SMILES for ethyl 2-phenylsulfanylpropanoate is CCOC(=O)C(C)Sc1ccccc1.
What is the InChIKey of ethyl 2-phenylsulfanylpropanoate?
The InChIKey is AFQJVOVRMATZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-3-13-11(12)9(2)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-phenylsulfanylpropanoate?
ethyl 2-phenylsulfanylpropanoate 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 2-phenylsulfanylpropanoate is sourced from PubChem (CID 4059370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).