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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Related Compounds

1-Butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone
CID 5325632
InChI=1/C9H16SSe/c1-3-5-7-9(11)10-8-6-4-2/h3H,1,4-8H2,2H
CID 5325633
(1E)-1-butylsulfanyl-3-methylbuta-1,3-diene
CID 13115306
(E)-1-butylsulfanylhex-1-ene
CID 13468726
(E)-1-tert-butylsulfanylhex-1-ene
CID 13468728
6-Tert-butylsulfanylhex-1-ene
CID 12385582
Ethyl hexen-5-yl sulfide
CID 91052023
3-Methylsulfanylhept-1-ene
CID 13297788
(1Z)-1-butylsulfanyl-1-methylselanylpenta-1,4-diene
CID 12027141
5-Tert-butylsulfanylpent-1-ene
CID 12385581
4-[Butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene
CID 15427338
4-[Butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene
CID 101023744

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).