1-pentadecylsulfanylcyclohexene

C21H40S — CID 10758367

IUPAC1-pentadecylsulfanylcyclohexene
SMILESCCCCCCCCCCCCCCCSC1=CCCCC1
InChIInChI=1S/C21H40S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22-21-18-15-14-16-19-21/h18H,2-17,19-20H2,1H3
InChIKeyVPQNQTKTAYSZHS-UHFFFAOYSA-N
MW324.62 g/mol
LogP8.27
Rot. Bonds15

About 1-pentadecylsulfanylcyclohexene

1-pentadecylsulfanylcyclohexene (PubChem CID 10758367) has the molecular formula C21H40S and a molecular weight of 324.62 g/mol. Its IUPAC name is 1-pentadecylsulfanylcyclohexene.

Molecular Properties

Compound Name1-pentadecylsulfanylcyclohexene
PubChem CID10758367
Molecular FormulaC21H40S
Molecular Weight324.62 g/mol
Exact Mass324.29
IUPAC Name1-pentadecylsulfanylcyclohexene
SMILESCCCCCCCCCCCCCCCSC1=CCCCC1
InChIInChI=1S/C21H40S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22-21-18-15-14-16-19-21/h18H,2-17,19-20H2,1H3
InChIKeyVPQNQTKTAYSZHS-UHFFFAOYSA-N
XLogP8.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.62
LogP ≤ 58.27
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

Dhwyccuuwkegof-uhfffaoysa-
CID 10920955
(1E)-1-(3-methylsulfanylpropylsulfanyl)cyclododecene
CID 5468236
(2E,6E)-3,7,11-trimethyl-1-propylsulfanyldodeca-2,6,10-triene
CID 71498425
Oleylrhodanid
CID 5383976
2-Heptyl-3,6-dihydro-2H-thiopyran
CID 14175376
Butylthio-cyclooctene
CID 14269925
3-Hexyl-2,5-dihydrothiophene
CID 57702302
2-Heptyl-2,5-dihydrothiophene
CID 57702304
(Z)-13-fluoro-1-propylsulfanyltetradec-5-ene
CID 156392867
1-Octylsulfanylcyclohexene
CID 10537260
5-Octyl-6-tridecyl-2,3-dihydro-1,4-dithiine
CID 10927774
13-Thiabicyclo-[7.3.1]-5-tridecene
CID 13013120

Frequently Asked Questions

What is the IUPAC name of 1-pentadecylsulfanylcyclohexene?
The IUPAC name of 1-pentadecylsulfanylcyclohexene (CID 10758367) is 1-pentadecylsulfanylcyclohexene.
What is the SMILES notation for 1-pentadecylsulfanylcyclohexene?
The canonical SMILES for 1-pentadecylsulfanylcyclohexene is CCCCCCCCCCCCCCCSC1=CCCCC1.
What is the InChIKey of 1-pentadecylsulfanylcyclohexene?
The InChIKey is VPQNQTKTAYSZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22-21-18-15-14-16-19-21/h18H,2-17,19-20H2,1H3.
What are the key properties of 1-pentadecylsulfanylcyclohexene?
1-pentadecylsulfanylcyclohexene has a molecular weight of 324.62 g/mol, XLogP of 8.27, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentadecylsulfanylcyclohexene is sourced from PubChem (CID 10758367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).