ethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate

C13H22O2SSe — CID 15507803

IUPACethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate
SMILESC=CC(/C=C(/SCCCC)[Se]C)C(=O)OCC
InChIInChI=1S/C13H22O2SSe/c1-5-8-9-16-12(17-4)10-11(6-2)13(14)15-7-3/h6,10-11H,2,5,7-9H2,1,3-4H3/b12-10-
InChIKeyIPWNKWKMVYTBAG-BENRWUELSA-N
MW321.34 g/mol
LogP3.48
Rot. Bonds9

About ethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate

ethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate (PubChem CID 15507803) has the molecular formula C13H22O2SSe and a molecular weight of 321.34 g/mol. Its IUPAC name is ethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate
PubChem CID15507803
Molecular FormulaC13H22O2SSe
Molecular Weight321.34 g/mol
Exact Mass322.05
IUPAC Nameethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate
SMILESC=CC(/C=C(/SCCCC)[Se]C)C(=O)OCC
InChIInChI=1S/C13H22O2SSe/c1-5-8-9-16-12(17-4)10-11(6-2)13(14)15-7-3/h6,10-11H,2,5,7-9H2,1,3-4H3/b12-10-
InChIKeyIPWNKWKMVYTBAG-BENRWUELSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate?
The IUPAC name of ethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate (CID 15507803) is ethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate?
The canonical SMILES for ethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate is C=CC(/C=C(/SCCCC)[Se]C)C(=O)OCC.
What is the InChIKey of ethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate?
The InChIKey is IPWNKWKMVYTBAG-BENRWUELSA-N. The full InChI is InChI=1S/C13H22O2SSe/c1-5-8-9-16-12(17-4)10-11(6-2)13(14)15-7-3/h6,10-11H,2,5,7-9H2,1,3-4H3/b12-10-.
What are the key properties of ethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate?
ethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate has a molecular weight of 321.34 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate is sourced from PubChem (CID 15507803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).