methyl 2-ethyl-4-phenylsulfanylbut-2-enoate

C13H16O2S — CID 77101254

IUPACmethyl 2-ethyl-4-phenylsulfanylbut-2-enoate
SMILESCCC(=CCSc1ccccc1)C(=O)OC
InChIInChI=1S/C13H16O2S/c1-3-11(13(14)15-2)9-10-16-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeyZOFCAXIFHMYTLT-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.29
Rot. Bonds5

About methyl 2-ethyl-4-phenylsulfanylbut-2-enoate

methyl 2-ethyl-4-phenylsulfanylbut-2-enoate (PubChem CID 77101254) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is methyl 2-ethyl-4-phenylsulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-phenylsulfanylbut-2-enoate
PubChem CID77101254
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Namemethyl 2-ethyl-4-phenylsulfanylbut-2-enoate
SMILESCCC(=CCSc1ccccc1)C(=O)OC
InChIInChI=1S/C13H16O2S/c1-3-11(13(14)15-2)9-10-16-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeyZOFCAXIFHMYTLT-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.29
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 methyl 2-ethyl-4-phenylsulfanylbut-2-enoate?
The IUPAC name of methyl 2-ethyl-4-phenylsulfanylbut-2-enoate (CID 77101254) is methyl 2-ethyl-4-phenylsulfanylbut-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-phenylsulfanylbut-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-phenylsulfanylbut-2-enoate is CCC(=CCSc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-phenylsulfanylbut-2-enoate?
The InChIKey is ZOFCAXIFHMYTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-3-11(13(14)15-2)9-10-16-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-phenylsulfanylbut-2-enoate?
methyl 2-ethyl-4-phenylsulfanylbut-2-enoate has a molecular weight of 236.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-phenylsulfanylbut-2-enoate is sourced from PubChem (CID 77101254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).