ethyl 2-(phenylsulfanylmethyl)prop-2-enoate

C12H14O2S — CID 14847032

IUPACethyl 2-(phenylsulfanylmethyl)prop-2-enoate
SMILESC=C(CSc1ccccc1)C(=O)OCC
InChIInChI=1S/C12H14O2S/c1-3-14-12(13)10(2)9-15-11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3
InChIKeyLHCYLZBNPVCFEU-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.90
Rot. Bonds5

About ethyl 2-(phenylsulfanylmethyl)prop-2-enoate

ethyl 2-(phenylsulfanylmethyl)prop-2-enoate (PubChem CID 14847032) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is ethyl 2-(phenylsulfanylmethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(phenylsulfanylmethyl)prop-2-enoate
PubChem CID14847032
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Nameethyl 2-(phenylsulfanylmethyl)prop-2-enoate
SMILESC=C(CSc1ccccc1)C(=O)OCC
InChIInChI=1S/C12H14O2S/c1-3-14-12(13)10(2)9-15-11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3
InChIKeyLHCYLZBNPVCFEU-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(phenylsulfanylmethyl)prop-2-enoate?
The IUPAC name of ethyl 2-(phenylsulfanylmethyl)prop-2-enoate (CID 14847032) is ethyl 2-(phenylsulfanylmethyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(phenylsulfanylmethyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(phenylsulfanylmethyl)prop-2-enoate is C=C(CSc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(phenylsulfanylmethyl)prop-2-enoate?
The InChIKey is LHCYLZBNPVCFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-3-14-12(13)10(2)9-15-11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3.
What are the key properties of ethyl 2-(phenylsulfanylmethyl)prop-2-enoate?
ethyl 2-(phenylsulfanylmethyl)prop-2-enoate has a molecular weight of 222.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(phenylsulfanylmethyl)prop-2-enoate is sourced from PubChem (CID 14847032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).