2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate

C13H14O2S — CID 70468065

IUPAC2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate
SMILESC=CSCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H14O2S/c1-2-16-11-10-15-13(14)9-8-12-6-4-3-5-7-12/h2-9H,1,10-11H2/b9-8+
InChIKeyZUURIZYRJICESU-CMDGGOBGSA-N
MW234.32 g/mol
LogP3.12
Rot. Bonds6

About 2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate

2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate (PubChem CID 70468065) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate
PubChem CID70468065
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate
SMILESC=CSCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H14O2S/c1-2-16-11-10-15-13(14)9-8-12-6-4-3-5-7-12/h2-9H,1,10-11H2/b9-8+
InChIKeyZUURIZYRJICESU-CMDGGOBGSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
2-ethenoxyethyl 3-phenylprop-2-enoate
CID 54391512
2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid
CID 57040443
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
2-(prop-2-enoylamino)ethyl 3-phenylprop-2-enoate
CID 172634996
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
CID 123772067
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
ethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
CID 134479452

Frequently Asked Questions

What is the IUPAC name of 2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate (CID 70468065) is 2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate is C=CSCCOC(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate?
The InChIKey is ZUURIZYRJICESU-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H14O2S/c1-2-16-11-10-15-13(14)9-8-12-6-4-3-5-7-12/h2-9H,1,10-11H2/b9-8+.
What are the key properties of 2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate?
2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate has a molecular weight of 234.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 70468065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).