1-butylsulfanyl-2-prop-2-enylpenta-1,4-diene-1-selenolate

C12H19SSe- — CID 15427330

IUPAC1-butylsulfanyl-2-prop-2-enylpenta-1,4-diene-1-selenolate
SMILESC=CCC(CC=C)=C([Se-])SCCCC
InChIInChI=1S/C12H20SSe/c1-4-7-10-13-12(14)11(8-5-2)9-6-3/h5-6,14H,2-4,7-10H2,1H3/p-1
InChIKeyVPLZILOJBBIYHB-UHFFFAOYSA-M
MW274.31 g/mol
LogP4.05
Rot. Bonds8

About 1-butylsulfanyl-2-prop-2-enylpenta-1,4-diene-1-selenolate

1-butylsulfanyl-2-prop-2-enylpenta-1,4-diene-1-selenolate (PubChem CID 15427330) has the molecular formula C12H19SSe- and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-butylsulfanyl-2-prop-2-enylpenta-1,4-diene-1-selenolate.

Molecular Properties

Compound Name1-butylsulfanyl-2-prop-2-enylpenta-1,4-diene-1-selenolate
PubChem CID15427330
Molecular FormulaC12H19SSe-
Molecular Weight274.31 g/mol
Exact Mass275.04
IUPAC Name1-butylsulfanyl-2-prop-2-enylpenta-1,4-diene-1-selenolate
SMILESC=CCC(CC=C)=C([Se-])SCCCC
InChIInChI=1S/C12H20SSe/c1-4-7-10-13-12(14)11(8-5-2)9-6-3/h5-6,14H,2-4,7-10H2,1H3/p-1
InChIKeyVPLZILOJBBIYHB-UHFFFAOYSA-M
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-butylsulfanyl-2-prop-2-enylpenta-1,4-diene-1-selenolate?
The IUPAC name of 1-butylsulfanyl-2-prop-2-enylpenta-1,4-diene-1-selenolate (CID 15427330) is 1-butylsulfanyl-2-prop-2-enylpenta-1,4-diene-1-selenolate.
What is the SMILES notation for 1-butylsulfanyl-2-prop-2-enylpenta-1,4-diene-1-selenolate?
The canonical SMILES for 1-butylsulfanyl-2-prop-2-enylpenta-1,4-diene-1-selenolate is C=CCC(CC=C)=C([Se-])SCCCC.
What is the InChIKey of 1-butylsulfanyl-2-prop-2-enylpenta-1,4-diene-1-selenolate?
The InChIKey is VPLZILOJBBIYHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20SSe/c1-4-7-10-13-12(14)11(8-5-2)9-6-3/h5-6,14H,2-4,7-10H2,1H3/p-1.
What are the key properties of 1-butylsulfanyl-2-prop-2-enylpenta-1,4-diene-1-selenolate?
1-butylsulfanyl-2-prop-2-enylpenta-1,4-diene-1-selenolate has a molecular weight of 274.31 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-2-prop-2-enylpenta-1,4-diene-1-selenolate is sourced from PubChem (CID 15427330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).