2-butylsulfanyloct-1-ene

C12H24S — CID 14952207

IUPAC2-butylsulfanyloct-1-ene
SMILESC=C(CCCCCC)SCCCC
InChIInChI=1S/C12H24S/c1-4-6-8-9-10-12(3)13-11-7-5-2/h3-11H2,1-2H3
InChIKeyKITYVDDPHQMVGR-UHFFFAOYSA-N
MW200.39 g/mol
LogP5.00
Rot. Bonds9

About 2-butylsulfanyloct-1-ene

2-butylsulfanyloct-1-ene (PubChem CID 14952207) has the molecular formula C12H24S and a molecular weight of 200.39 g/mol. Its IUPAC name is 2-butylsulfanyloct-1-ene.

Molecular Properties

Compound Name2-butylsulfanyloct-1-ene
PubChem CID14952207
Molecular FormulaC12H24S
Molecular Weight200.39 g/mol
Exact Mass200.16
IUPAC Name2-butylsulfanyloct-1-ene
SMILESC=C(CCCCCC)SCCCC
InChIInChI=1S/C12H24S/c1-4-6-8-9-10-12(3)13-11-7-5-2/h3-11H2,1-2H3
InChIKeyKITYVDDPHQMVGR-UHFFFAOYSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500200.39
LogP ≤ 55.00
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

2-Butan-2-ylsulfanyloct-1-ene
CID 14952208
(1z)-1,2-Bis(t-butylsulfanyl)hex-1-ene
CID 129749346
2-Octyl-2,3-dihydrothiophene
CID 15482765
2-Pentylsulfanylhex-1-ene
CID 53261120
2-Methyl-3,4-epithio-1-nonene
CID 57702328
Hex-1-en-2-ylsulfanylcyclohexane
CID 58150586
2-Methylsulfanylnon-1-ene
CID 85970218
Ethyl hexen-5-yl sulfide
CID 91052023
5-Octyl-2,3-dihydro-1,4-dithiine
CID 11020709
(E)-1-propylsulfanyldec-1-ene
CID 12977961
(E)-1-butylsulfanyloct-1-ene
CID 13468729
1-(Butylsulfanyl)cyclohept-1-ene
CID 14269924

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyloct-1-ene?
The IUPAC name of 2-butylsulfanyloct-1-ene (CID 14952207) is 2-butylsulfanyloct-1-ene.
What is the SMILES notation for 2-butylsulfanyloct-1-ene?
The canonical SMILES for 2-butylsulfanyloct-1-ene is C=C(CCCCCC)SCCCC.
What is the InChIKey of 2-butylsulfanyloct-1-ene?
The InChIKey is KITYVDDPHQMVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S/c1-4-6-8-9-10-12(3)13-11-7-5-2/h3-11H2,1-2H3.
What are the key properties of 2-butylsulfanyloct-1-ene?
2-butylsulfanyloct-1-ene has a molecular weight of 200.39 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyloct-1-ene is sourced from PubChem (CID 14952207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).