ethyl 2-(2-butylsulfanyl-2-selanylideneethyl)but-3-enoate

C12H20O2SSe — CID 15427340

IUPACethyl 2-(2-butylsulfanyl-2-selanylideneethyl)but-3-enoate
SMILESC=CC(CC(=[Se])SCCCC)C(=O)OCC
InChIInChI=1S/C12H20O2SSe/c1-4-7-8-15-11(16)9-10(5-2)12(13)14-6-3/h5,10H,2,4,6-9H2,1,3H3
InChIKeyALIVUMDIXIFIQB-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.57
Rot. Bonds9

About ethyl 2-(2-butylsulfanyl-2-selanylideneethyl)but-3-enoate

ethyl 2-(2-butylsulfanyl-2-selanylideneethyl)but-3-enoate (PubChem CID 15427340) has the molecular formula C12H20O2SSe and a molecular weight of 307.32 g/mol. Its IUPAC name is ethyl 2-(2-butylsulfanyl-2-selanylideneethyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 2-(2-butylsulfanyl-2-selanylideneethyl)but-3-enoate
PubChem CID15427340
Molecular FormulaC12H20O2SSe
Molecular Weight307.32 g/mol
Exact Mass308.03
IUPAC Nameethyl 2-(2-butylsulfanyl-2-selanylideneethyl)but-3-enoate
SMILESC=CC(CC(=[Se])SCCCC)C(=O)OCC
InChIInChI=1S/C12H20O2SSe/c1-4-7-8-15-11(16)9-10(5-2)12(13)14-6-3/h5,10H,2,4,6-9H2,1,3H3
InChIKeyALIVUMDIXIFIQB-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.57
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 2-(2-butylsulfanyl-2-selanylideneethyl)but-3-enoate?
The IUPAC name of ethyl 2-(2-butylsulfanyl-2-selanylideneethyl)but-3-enoate (CID 15427340) is ethyl 2-(2-butylsulfanyl-2-selanylideneethyl)but-3-enoate.
What is the SMILES notation for ethyl 2-(2-butylsulfanyl-2-selanylideneethyl)but-3-enoate?
The canonical SMILES for ethyl 2-(2-butylsulfanyl-2-selanylideneethyl)but-3-enoate is C=CC(CC(=[Se])SCCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-butylsulfanyl-2-selanylideneethyl)but-3-enoate?
The InChIKey is ALIVUMDIXIFIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2SSe/c1-4-7-8-15-11(16)9-10(5-2)12(13)14-6-3/h5,10H,2,4,6-9H2,1,3H3.
What are the key properties of ethyl 2-(2-butylsulfanyl-2-selanylideneethyl)but-3-enoate?
ethyl 2-(2-butylsulfanyl-2-selanylideneethyl)but-3-enoate has a molecular weight of 307.32 g/mol, XLogP of 2.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-butylsulfanyl-2-selanylideneethyl)but-3-enoate is sourced from PubChem (CID 15427340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).