ethyl 2-(4-chlorophenyl)sulfanylpent-4-enoate

C13H15ClO2S — CID 132546125

IUPACethyl 2-(4-chlorophenyl)sulfanylpent-4-enoate
SMILESC=CCC(Sc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C13H15ClO2S/c1-3-5-12(13(15)16-4-2)17-11-8-6-10(14)7-9-11/h3,6-9,12H,1,4-5H2,2H3
InChIKeyRNBZPEPTSABKTH-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.94
Rot. Bonds6

About ethyl 2-(4-chlorophenyl)sulfanylpent-4-enoate

ethyl 2-(4-chlorophenyl)sulfanylpent-4-enoate (PubChem CID 132546125) has the molecular formula C13H15ClO2S and a molecular weight of 270.78 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)sulfanylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)sulfanylpent-4-enoate
PubChem CID132546125
Molecular FormulaC13H15ClO2S
Molecular Weight270.78 g/mol
Exact Mass270.05
IUPAC Nameethyl 2-(4-chlorophenyl)sulfanylpent-4-enoate
SMILESC=CCC(Sc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C13H15ClO2S/c1-3-5-12(13(15)16-4-2)17-11-8-6-10(14)7-9-11/h3,6-9,12H,1,4-5H2,2H3
InChIKeyRNBZPEPTSABKTH-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)sulfanylpent-4-enoate?
The IUPAC name of ethyl 2-(4-chlorophenyl)sulfanylpent-4-enoate (CID 132546125) is ethyl 2-(4-chlorophenyl)sulfanylpent-4-enoate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)sulfanylpent-4-enoate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)sulfanylpent-4-enoate is C=CCC(Sc1ccc(Cl)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(4-chlorophenyl)sulfanylpent-4-enoate?
The InChIKey is RNBZPEPTSABKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2S/c1-3-5-12(13(15)16-4-2)17-11-8-6-10(14)7-9-11/h3,6-9,12H,1,4-5H2,2H3.
What are the key properties of ethyl 2-(4-chlorophenyl)sulfanylpent-4-enoate?
ethyl 2-(4-chlorophenyl)sulfanylpent-4-enoate has a molecular weight of 270.78 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)sulfanylpent-4-enoate is sourced from PubChem (CID 132546125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).