2-heptylsulfanylethylcyclohexane

C15H30S — CID 557257

IUPAC2-heptylsulfanylethylcyclohexane
SMILESCCCCCCCSCCC1CCCCC1
InChIInChI=1S/C15H30S/c1-2-3-4-5-9-13-16-14-12-15-10-7-6-8-11-15/h15H,2-14H2,1H3
InChIKeyVVIKGNXSVFNZNR-UHFFFAOYSA-N
MW242.47 g/mol
LogP5.66
Rot. Bonds9

About 2-heptylsulfanylethylcyclohexane

2-heptylsulfanylethylcyclohexane (PubChem CID 557257) has the molecular formula C15H30S and a molecular weight of 242.47 g/mol. Its IUPAC name is 2-heptylsulfanylethylcyclohexane.

Molecular Properties

Compound Name2-heptylsulfanylethylcyclohexane
PubChem CID557257
Molecular FormulaC15H30S
Molecular Weight242.47 g/mol
Exact Mass242.21
IUPAC Name2-heptylsulfanylethylcyclohexane
SMILESCCCCCCCSCCC1CCCCC1
InChIInChI=1S/C15H30S/c1-2-3-4-5-9-13-16-14-12-15-10-7-6-8-11-15/h15H,2-14H2,1H3
InChIKeyVVIKGNXSVFNZNR-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.47
LogP ≤ 55.66
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

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2-(2-cyclopentylethylsulfanyl)ethylcyclopentane
CID 90476031
azane;heptylcyclohexane
CID 121434222
2-ethylsulfanylethylcyclohexane
CID 89032228
(3S)-3-(2-hexylsulfanylethyl)pyrrolidine
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CID 132546559
1-tetracosylsulfanyltetracosane
CID 14647813
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1-hexylsulfanyl-8-pentylsulfanyloctane
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Frequently Asked Questions

What is the IUPAC name of 2-heptylsulfanylethylcyclohexane?
The IUPAC name of 2-heptylsulfanylethylcyclohexane (CID 557257) is 2-heptylsulfanylethylcyclohexane.
What is the SMILES notation for 2-heptylsulfanylethylcyclohexane?
The canonical SMILES for 2-heptylsulfanylethylcyclohexane is CCCCCCCSCCC1CCCCC1.
What is the InChIKey of 2-heptylsulfanylethylcyclohexane?
The InChIKey is VVIKGNXSVFNZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30S/c1-2-3-4-5-9-13-16-14-12-15-10-7-6-8-11-15/h15H,2-14H2,1H3.
What are the key properties of 2-heptylsulfanylethylcyclohexane?
2-heptylsulfanylethylcyclohexane has a molecular weight of 242.47 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylsulfanylethylcyclohexane is sourced from PubChem (CID 557257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).