1-butylsulfanylpent-4-ene-1-selone

C9H16SSe — CID 5325633

IUPAC1-butylsulfanylpent-4-ene-1-selone
SMILESC=CCCC(=[Se])SCCCC
InChIInChI=1S/C9H16SSe/c1-3-5-7-9(11)10-8-6-4-2/h3H,1,4-8H2,2H3
InChIKeyGUVLDYPJUAQHTM-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.78
Rot. Bonds7

About 1-butylsulfanylpent-4-ene-1-selone

1-butylsulfanylpent-4-ene-1-selone (PubChem CID 5325633) has the molecular formula C9H16SSe and a molecular weight of 235.25 g/mol. Its IUPAC name is 1-butylsulfanylpent-4-ene-1-selone.

Molecular Properties

Compound Name1-butylsulfanylpent-4-ene-1-selone
PubChem CID5325633
Molecular FormulaC9H16SSe
Molecular Weight235.25 g/mol
Exact Mass236.01
IUPAC Name1-butylsulfanylpent-4-ene-1-selone
SMILESC=CCCC(=[Se])SCCCC
InChIInChI=1S/C9H16SSe/c1-3-5-7-9(11)10-8-6-4-2/h3H,1,4-8H2,2H3
InChIKeyGUVLDYPJUAQHTM-UHFFFAOYSA-N
XLogP2.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.78
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
2-But-3-enylsulfanyl-2-methylpropane
CID 12385580
6-Tert-butylsulfanylhex-1-ene
CID 12385582
4-(Butylsulfanyl)but-1-ene
CID 14112203
Bis-4-pentenylsulfide
CID 53796986
1-Propenylpropylsulphide
CID 53869957
Butenyl butyl sulfide
CID 85404793
Ethyl hexen-5-yl sulfide
CID 91052023
Pentenyl butyl sulfide
CID 129735218
4-Fluoro-3-(4-fluorobutylsulfanyl)pent-1-ene
CID 20131790
1-Pentene, 4-(ethylthio)-
CID 12297821
1-[(E)-but-1-enyl]sulfanylbutane
CID 11116182

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanylpent-4-ene-1-selone?
The IUPAC name of 1-butylsulfanylpent-4-ene-1-selone (CID 5325633) is 1-butylsulfanylpent-4-ene-1-selone.
What is the SMILES notation for 1-butylsulfanylpent-4-ene-1-selone?
The canonical SMILES for 1-butylsulfanylpent-4-ene-1-selone is C=CCCC(=[Se])SCCCC.
What is the InChIKey of 1-butylsulfanylpent-4-ene-1-selone?
The InChIKey is GUVLDYPJUAQHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16SSe/c1-3-5-7-9(11)10-8-6-4-2/h3H,1,4-8H2,2H3.
What are the key properties of 1-butylsulfanylpent-4-ene-1-selone?
1-butylsulfanylpent-4-ene-1-selone has a molecular weight of 235.25 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanylpent-4-ene-1-selone is sourced from PubChem (CID 5325633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).