ethyl 2-(4-methylsulfanylphenyl)prop-2-enoate

C12H14O2S — CID 102054700

IUPACethyl 2-(4-methylsulfanylphenyl)prop-2-enoate
SMILESC=C(C(=O)OCC)c1ccc(SC)cc1
InChIInChI=1S/C12H14O2S/c1-4-14-12(13)9(2)10-5-7-11(15-3)8-6-10/h5-8H,2,4H2,1,3H3
InChIKeyUIRFWCCDNZVCBC-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.98
Rot. Bonds4

About ethyl 2-(4-methylsulfanylphenyl)prop-2-enoate

ethyl 2-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 102054700) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is ethyl 2-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID102054700
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Nameethyl 2-(4-methylsulfanylphenyl)prop-2-enoate
SMILESC=C(C(=O)OCC)c1ccc(SC)cc1
InChIInChI=1S/C12H14O2S/c1-4-14-12(13)9(2)10-5-7-11(15-3)8-6-10/h5-8H,2,4H2,1,3H3
InChIKeyUIRFWCCDNZVCBC-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.98
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-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of ethyl 2-(4-methylsulfanylphenyl)prop-2-enoate (CID 102054700) is ethyl 2-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(4-methylsulfanylphenyl)prop-2-enoate is C=C(C(=O)OCC)c1ccc(SC)cc1.
What is the InChIKey of ethyl 2-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is UIRFWCCDNZVCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-4-14-12(13)9(2)10-5-7-11(15-3)8-6-10/h5-8H,2,4H2,1,3H3.
What are the key properties of ethyl 2-(4-methylsulfanylphenyl)prop-2-enoate?
ethyl 2-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 222.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 102054700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).