heptylsulfanylcyclohexane

C13H26S — CID 557517

IUPACheptylsulfanylcyclohexane
SMILESCCCCCCCSC1CCCCC1
InChIInChI=1S/C13H26S/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13/h13H,2-12H2,1H3
InChIKeyRMUGCJVAFZVYJS-UHFFFAOYSA-N
MW214.42 g/mol
LogP5.02
Rot. Bonds7

About heptylsulfanylcyclohexane

heptylsulfanylcyclohexane (PubChem CID 557517) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is heptylsulfanylcyclohexane.

Molecular Properties

Compound Nameheptylsulfanylcyclohexane
PubChem CID557517
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Nameheptylsulfanylcyclohexane
SMILESCCCCCCCSC1CCCCC1
InChIInChI=1S/C13H26S/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13/h13H,2-12H2,1H3
InChIKeyRMUGCJVAFZVYJS-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500214.42
LogP ≤ 55.02
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 heptylsulfanylcyclohexane?
The IUPAC name of heptylsulfanylcyclohexane (CID 557517) is heptylsulfanylcyclohexane.
What is the SMILES notation for heptylsulfanylcyclohexane?
The canonical SMILES for heptylsulfanylcyclohexane is CCCCCCCSC1CCCCC1.
What is the InChIKey of heptylsulfanylcyclohexane?
The InChIKey is RMUGCJVAFZVYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13/h13H,2-12H2,1H3.
What are the key properties of heptylsulfanylcyclohexane?
heptylsulfanylcyclohexane has a molecular weight of 214.42 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptylsulfanylcyclohexane is sourced from PubChem (CID 557517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).