1-butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone

C16H28SSe — CID 134923182

IUPAC1-butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone
SMILESC=C(C)CC(C(=[Se])SCCCC)C1CCCCC1
InChIInChI=1S/C16H28SSe/c1-4-5-11-17-16(18)15(12-13(2)3)14-9-7-6-8-10-14/h14-15H,2,4-12H2,1,3H3
InChIKeyIQHXWTAKARMPRF-UHFFFAOYSA-N
MW331.43 g/mol
LogP4.98
Rot. Bonds8

About 1-butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone

1-butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone (PubChem CID 134923182) has the molecular formula C16H28SSe and a molecular weight of 331.43 g/mol. Its IUPAC name is 1-butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone.

Molecular Properties

Compound Name1-butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone
PubChem CID134923182
Molecular FormulaC16H28SSe
Molecular Weight331.43 g/mol
Exact Mass332.11
IUPAC Name1-butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone
SMILESC=C(C)CC(C(=[Se])SCCCC)C1CCCCC1
InChIInChI=1S/C16H28SSe/c1-4-5-11-17-16(18)15(12-13(2)3)14-9-7-6-8-10-14/h14-15H,2,4-12H2,1,3H3
InChIKeyIQHXWTAKARMPRF-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 54.98
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

[(E)-2-butylsulfanyl-2-(3-methylbut-2-enylselanyl)ethenyl]cyclohexane
CID 134923101
[(E)-2-(3-methylbut-2-enylselanyl)-2-(2-methylpropylsulfanyl)ethenyl]cyclohexane
CID 134923314
1-Butylsulfanyl-2-cyclohexylpent-4-ene-1-selone
CID 134923359
2-Cyclohexyl-1-(2-methylpropylsulfanyl)pent-4-ene-1-selone
CID 134923360
2-Cyclohexyl-4-methyl-1-(2-methylpropylsulfanyl)pent-4-ene-1-selone
CID 134986849
2-Pentylsulfanylprop-2-enylcyclohexane
CID 58150584
2,6-Dimethyl-5-methylidene-3-propan-2-ylsulfanyloct-1-ene
CID 130415461
8-Ethyl-1-(3-ethylhexylsulfanyl)-5-methylideneundecane
CID 138633501
(4S)-4-methyl-2-methylidene-1-(2-methylsulfanylpropan-2-yl)cyclohexane
CID 139467315
Ethane;2-ethyl-2-methyl-5-prop-1-en-2-ylthiane
CID 144518819
1,3-Dimethyl-2-(3-methylbut-3-en-2-ylsulfanylmethyl)cyclohexane
CID 145833025
[(E)-1-but-1-en-2-ylsulfanylprop-1-en-2-yl]cyclohexane
CID 155053623

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone?
The IUPAC name of 1-butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone (CID 134923182) is 1-butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone.
What is the SMILES notation for 1-butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone?
The canonical SMILES for 1-butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone is C=C(C)CC(C(=[Se])SCCCC)C1CCCCC1.
What is the InChIKey of 1-butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone?
The InChIKey is IQHXWTAKARMPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28SSe/c1-4-5-11-17-16(18)15(12-13(2)3)14-9-7-6-8-10-14/h14-15H,2,4-12H2,1,3H3.
What are the key properties of 1-butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone?
1-butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone has a molecular weight of 331.43 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-2-cyclohexyl-4-methylpent-4-ene-1-selone is sourced from PubChem (CID 134923182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).