1-butylsulfanyl-2,2-bis(prop-2-enyl)hexane-1-selone

C16H28SSe — CID 15203261

IUPAC1-butylsulfanyl-2,2-bis(prop-2-enyl)hexane-1-selone
SMILESC=CCC(CC=C)(CCCC)C(=[Se])SCCCC
InChIInChI=1S/C16H28SSe/c1-5-9-13-16(11-7-3,12-8-4)15(18)17-14-10-6-2/h7-8H,3-6,9-14H2,1-2H3
InChIKeyGWMYFCOUYSMBRB-UHFFFAOYSA-N
MW331.43 g/mol
LogP5.15
Rot. Bonds12

About 1-butylsulfanyl-2,2-bis(prop-2-enyl)hexane-1-selone

1-butylsulfanyl-2,2-bis(prop-2-enyl)hexane-1-selone (PubChem CID 15203261) has the molecular formula C16H28SSe and a molecular weight of 331.43 g/mol. Its IUPAC name is 1-butylsulfanyl-2,2-bis(prop-2-enyl)hexane-1-selone.

Molecular Properties

Compound Name1-butylsulfanyl-2,2-bis(prop-2-enyl)hexane-1-selone
PubChem CID15203261
Molecular FormulaC16H28SSe
Molecular Weight331.43 g/mol
Exact Mass332.11
IUPAC Name1-butylsulfanyl-2,2-bis(prop-2-enyl)hexane-1-selone
SMILESC=CCC(CC=C)(CCCC)C(=[Se])SCCCC
InChIInChI=1S/C16H28SSe/c1-5-9-13-16(11-7-3,12-8-4)15(18)17-14-10-6-2/h7-8H,3-6,9-14H2,1-2H3
InChIKeyGWMYFCOUYSMBRB-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.43
LogP ≤ 55.15
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-Methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone
CID 86244053
4-(Tert-butylsulfanylmethyl)-4-methylhex-1-ene
CID 88878088
4-(Tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene
CID 88878107
(Z)-3-ethyl-3-methyl-1-(3-methylhexan-3-ylsulfanyl)pent-1-ene
CID 89100890
3,3-Dimethyl-2-pent-1-en-3-ylsulfanylpentane
CID 89195439
3-Butan-2-ylsulfanyl-4,4-dimethylhex-1-ene
CID 89226691
(Z)-3,3-dimethyl-1-(3-methylhexan-3-ylsulfanyl)hex-1-ene
CID 89244423
(Z,5R)-5-ethyl-7-ethylsulfanyl-5,7-dimethylnon-3-ene
CID 89278254
5-But-3-enyl-2-(methylsulfanylmethyl)-5-[3-(methylsulfanylmethyl)but-3-enyl]-8-(propan-2-ylsulfanylmethyl)nona-1,8-diene
CID 134480142
5,5-Dimethyl-6-propylsulfanylhept-1-ene
CID 135129797
But-1-ene;ethane;1-ethylsulfanyl-2,2-dimethylhexane
CID 141925693
4-Methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane
CID 144798152

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-2,2-bis(prop-2-enyl)hexane-1-selone?
The IUPAC name of 1-butylsulfanyl-2,2-bis(prop-2-enyl)hexane-1-selone (CID 15203261) is 1-butylsulfanyl-2,2-bis(prop-2-enyl)hexane-1-selone.
What is the SMILES notation for 1-butylsulfanyl-2,2-bis(prop-2-enyl)hexane-1-selone?
The canonical SMILES for 1-butylsulfanyl-2,2-bis(prop-2-enyl)hexane-1-selone is C=CCC(CC=C)(CCCC)C(=[Se])SCCCC.
What is the InChIKey of 1-butylsulfanyl-2,2-bis(prop-2-enyl)hexane-1-selone?
The InChIKey is GWMYFCOUYSMBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28SSe/c1-5-9-13-16(11-7-3,12-8-4)15(18)17-14-10-6-2/h7-8H,3-6,9-14H2,1-2H3.
What are the key properties of 1-butylsulfanyl-2,2-bis(prop-2-enyl)hexane-1-selone?
1-butylsulfanyl-2,2-bis(prop-2-enyl)hexane-1-selone has a molecular weight of 331.43 g/mol, XLogP of 5.15, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-2,2-bis(prop-2-enyl)hexane-1-selone is sourced from PubChem (CID 15203261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).