4-(2-dodecylsulfanylethyl)cyclohexene

C20H38S — CID 132546559

IUPAC4-(2-dodecylsulfanylethyl)cyclohexene
SMILESCCCCCCCCCCCCSCCC1CC=CCC1
InChIInChI=1S/C20H38S/c1-2-3-4-5-6-7-8-9-10-14-18-21-19-17-20-15-12-11-13-16-20/h11-12,20H,2-10,13-19H2,1H3
InChIKeyBSWDTDWUCDMZKT-UHFFFAOYSA-N
MW310.59 g/mol
LogP7.39
Rot. Bonds14

About 4-(2-dodecylsulfanylethyl)cyclohexene

4-(2-dodecylsulfanylethyl)cyclohexene (PubChem CID 132546559) has the molecular formula C20H38S and a molecular weight of 310.59 g/mol. Its IUPAC name is 4-(2-dodecylsulfanylethyl)cyclohexene.

Molecular Properties

Compound Name4-(2-dodecylsulfanylethyl)cyclohexene
PubChem CID132546559
Molecular FormulaC20H38S
Molecular Weight310.59 g/mol
Exact Mass310.27
IUPAC Name4-(2-dodecylsulfanylethyl)cyclohexene
SMILESCCCCCCCCCCCCSCCC1CC=CCC1
InChIInChI=1S/C20H38S/c1-2-3-4-5-6-7-8-9-10-14-18-21-19-17-20-15-12-11-13-16-20/h11-12,20H,2-10,13-19H2,1H3
InChIKeyBSWDTDWUCDMZKT-UHFFFAOYSA-N
XLogP7.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.59
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tetradecylcyclohexene
CID 54499913
4-propylcyclohexene
CID 518777
2-heptylsulfanylethylcyclohexane
CID 557257
(3S)-3-(2-hexylsulfanylethyl)pyrrolidine
CID 144571572
4-hexylcyclopentene
CID 10487053
1-octadecylsulfanyloctacosane
CID 87077538
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485

Frequently Asked Questions

What is the IUPAC name of 4-(2-dodecylsulfanylethyl)cyclohexene?
The IUPAC name of 4-(2-dodecylsulfanylethyl)cyclohexene (CID 132546559) is 4-(2-dodecylsulfanylethyl)cyclohexene.
What is the SMILES notation for 4-(2-dodecylsulfanylethyl)cyclohexene?
The canonical SMILES for 4-(2-dodecylsulfanylethyl)cyclohexene is CCCCCCCCCCCCSCCC1CC=CCC1.
What is the InChIKey of 4-(2-dodecylsulfanylethyl)cyclohexene?
The InChIKey is BSWDTDWUCDMZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38S/c1-2-3-4-5-6-7-8-9-10-14-18-21-19-17-20-15-12-11-13-16-20/h11-12,20H,2-10,13-19H2,1H3.
What are the key properties of 4-(2-dodecylsulfanylethyl)cyclohexene?
4-(2-dodecylsulfanylethyl)cyclohexene has a molecular weight of 310.59 g/mol, XLogP of 7.39, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-dodecylsulfanylethyl)cyclohexene is sourced from PubChem (CID 132546559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).