1-butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone

C12H20SSe — CID 5325632

IUPAC1-butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone
SMILESC=CCC(CC=C)C(=[Se])SCCCC
InChIInChI=1S/C12H20SSe/c1-4-7-10-13-12(14)11(8-5-2)9-6-3/h5-6,11H,2-4,7-10H2,1H3
InChIKeyXYJOUQBCOJVADQ-UHFFFAOYSA-N
MW275.32 g/mol
LogP3.59
Rot. Bonds9

About 1-butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone

1-butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone (PubChem CID 5325632) has the molecular formula C12H20SSe and a molecular weight of 275.32 g/mol. Its IUPAC name is 1-butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone.

Molecular Properties

Compound Name1-butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone
PubChem CID5325632
Molecular FormulaC12H20SSe
Molecular Weight275.32 g/mol
Exact Mass276.05
IUPAC Name1-butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone
SMILESC=CCC(CC=C)C(=[Se])SCCCC
InChIInChI=1S/C12H20SSe/c1-4-7-10-13-12(14)11(8-5-2)9-6-3/h5-6,11H,2-4,7-10H2,1H3
InChIKeyXYJOUQBCOJVADQ-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.59
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

InChI=1/C9H16SSe/c1-3-5-7-9(11)10-8-6-4-2/h3H,1,4-8H2,2H
CID 5325633
6-Tert-butylsulfanylhex-1-ene
CID 12385582
4-[Butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene
CID 15427338
1-Methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone
CID 86244053
4-[Butylsulfanyl(ethylselanyl)methylidene]hepta-1,6-diene
CID 101995496
1-Butylsulfanyl-2-methylpent-4-ene-1-selone
CID 134893977
4-[Butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene
CID 134923250
(4S,5S)-4-methyl-5-methylsulfanylhex-1-ene
CID 134980226
2-Butylsulfanyl-5-methyl-3-prop-2-enylselenolane
CID 134989037
1-Butylsulfanyl-3-methylpent-4-ene-1-selone
CID 11265170
(1E)-1-butylsulfanyl-3-methyl-1-methylselanylpenta-1,4-diene
CID 15427336
(1Z)-1-butylsulfanyl-3-methyl-1-methylselanylpenta-1,4-diene
CID 101019944

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone?
The IUPAC name of 1-butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone (CID 5325632) is 1-butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone.
What is the SMILES notation for 1-butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone?
The canonical SMILES for 1-butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone is C=CCC(CC=C)C(=[Se])SCCCC.
What is the InChIKey of 1-butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone?
The InChIKey is XYJOUQBCOJVADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20SSe/c1-4-7-10-13-12(14)11(8-5-2)9-6-3/h5-6,11H,2-4,7-10H2,1H3.
What are the key properties of 1-butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone?
1-butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone has a molecular weight of 275.32 g/mol, XLogP of 3.59, 9 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-enylpent-4-ene-1-selone is sourced from PubChem (CID 5325632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).