(1E)-1-butylsulfanylcyclooctene

C12H22S — CID 14269925

IUPAC(1E)-1-butylsulfanylcyclooctene
SMILESCCCCS/C1=C/CCCCCC1
InChIInChI=1S/C12H22S/c1-2-3-11-13-12-9-7-5-4-6-8-10-12/h9H,2-8,10-11H2,1H3/b12-9+
InChIKeyKGRPQRLLMJNHJQ-FMIVXFBMSA-N
MW198.37 g/mol
LogP4.76
Rot. Bonds4

About (1E)-1-butylsulfanylcyclooctene

(1E)-1-butylsulfanylcyclooctene (PubChem CID 14269925) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is (1E)-1-butylsulfanylcyclooctene.

Molecular Properties

Compound Name(1E)-1-butylsulfanylcyclooctene
PubChem CID14269925
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name(1E)-1-butylsulfanylcyclooctene
SMILESCCCCS/C1=C/CCCCCC1
InChIInChI=1S/C12H22S/c1-2-3-11-13-12-9-7-5-4-6-8-10-12/h9H,2-8,10-11H2,1H3/b12-9+
InChIKeyKGRPQRLLMJNHJQ-FMIVXFBMSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cis-(5R)-Fluoro-(6R)-methylsulfanyl-cyclooctene
CID 14113332
9-Thiabicyclo(4.2.1)non-7-ene
CID 139437
Cyclooctene, 5,6-episulfide
CID 5367487
Dhwyccuuwkegof-uhfffaoysa-
CID 10920955
(1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene
CID 5468236
9-Thiabicyclo(3.3.1)-non-1-ene
CID 142709
2-Heptyl-3,6-dihydro-2H-thiopyran
CID 14175376
3-Hexyl-2,5-dihydrothiophene
CID 57702302
2-Heptyl-2,5-dihydrothiophene
CID 57702304
4-Methyl-2-pentyl-2,5-dihydrothiophene
CID 57702316
1-Butylsulfanylcyclopentene
CID 134985704
(1Z,5S,6S)-5-fluoro-6-methylsulfanylcyclooctene
CID 101623393

Frequently Asked Questions

What is the IUPAC name of (1E)-1-butylsulfanylcyclooctene?
The IUPAC name of (1E)-1-butylsulfanylcyclooctene (CID 14269925) is (1E)-1-butylsulfanylcyclooctene.
What is the SMILES notation for (1E)-1-butylsulfanylcyclooctene?
The canonical SMILES for (1E)-1-butylsulfanylcyclooctene is CCCCS/C1=C/CCCCCC1.
What is the InChIKey of (1E)-1-butylsulfanylcyclooctene?
The InChIKey is KGRPQRLLMJNHJQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H22S/c1-2-3-11-13-12-9-7-5-4-6-8-10-12/h9H,2-8,10-11H2,1H3/b12-9+.
What are the key properties of (1E)-1-butylsulfanylcyclooctene?
(1E)-1-butylsulfanylcyclooctene has a molecular weight of 198.37 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-butylsulfanylcyclooctene is sourced from PubChem (CID 14269925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).