1-octylsulfanylcyclohexene

C14H26S — CID 10537260

IUPAC1-octylsulfanylcyclohexene
SMILESCCCCCCCCSC1=CCCCC1
InChIInChI=1S/C14H26S/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14/h11H,2-10,12-13H2,1H3
InChIKeyAIIXLIZKATUIKX-UHFFFAOYSA-N
MW226.43 g/mol
LogP5.54
Rot. Bonds8

About 1-octylsulfanylcyclohexene

1-octylsulfanylcyclohexene (PubChem CID 10537260) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is 1-octylsulfanylcyclohexene.

Molecular Properties

Compound Name1-octylsulfanylcyclohexene
PubChem CID10537260
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name1-octylsulfanylcyclohexene
SMILESCCCCCCCCSC1=CCCCC1
InChIInChI=1S/C14H26S/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14/h11H,2-10,12-13H2,1H3
InChIKeyAIIXLIZKATUIKX-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.43
LogP ≤ 55.54
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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Frequently Asked Questions

What is the IUPAC name of 1-octylsulfanylcyclohexene?
The IUPAC name of 1-octylsulfanylcyclohexene (CID 10537260) is 1-octylsulfanylcyclohexene.
What is the SMILES notation for 1-octylsulfanylcyclohexene?
The canonical SMILES for 1-octylsulfanylcyclohexene is CCCCCCCCSC1=CCCCC1.
What is the InChIKey of 1-octylsulfanylcyclohexene?
The InChIKey is AIIXLIZKATUIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S/c1-2-3-4-5-6-10-13-15-14-11-8-7-9-12-14/h11H,2-10,12-13H2,1H3.
What are the key properties of 1-octylsulfanylcyclohexene?
1-octylsulfanylcyclohexene has a molecular weight of 226.43 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylsulfanylcyclohexene is sourced from PubChem (CID 10537260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).