1-pentylsulfanylethenylcyclohexane

C13H24S — CID 58150596

IUPAC1-pentylsulfanylethenylcyclohexane
SMILESC=C(SCCCCC)C1CCCCC1
InChIInChI=1S/C13H24S/c1-3-4-8-11-14-12(2)13-9-6-5-7-10-13/h13H,2-11H2,1H3
InChIKeyQRWCUFHWQKYMBD-UHFFFAOYSA-N
MW212.40 g/mol
LogP5.00
Rot. Bonds6

About 1-pentylsulfanylethenylcyclohexane

1-pentylsulfanylethenylcyclohexane (PubChem CID 58150596) has the molecular formula C13H24S and a molecular weight of 212.40 g/mol. Its IUPAC name is 1-pentylsulfanylethenylcyclohexane.

Molecular Properties

Compound Name1-pentylsulfanylethenylcyclohexane
PubChem CID58150596
Molecular FormulaC13H24S
Molecular Weight212.40 g/mol
Exact Mass212.16
IUPAC Name1-pentylsulfanylethenylcyclohexane
SMILESC=C(SCCCCC)C1CCCCC1
InChIInChI=1S/C13H24S/c1-3-4-8-11-14-12(2)13-9-6-5-7-10-13/h13H,2-11H2,1H3
InChIKeyQRWCUFHWQKYMBD-UHFFFAOYSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500212.40
LogP ≤ 55.00
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-pentylsulfanylethenylcyclohexane?
The IUPAC name of 1-pentylsulfanylethenylcyclohexane (CID 58150596) is 1-pentylsulfanylethenylcyclohexane.
What is the SMILES notation for 1-pentylsulfanylethenylcyclohexane?
The canonical SMILES for 1-pentylsulfanylethenylcyclohexane is C=C(SCCCCC)C1CCCCC1.
What is the InChIKey of 1-pentylsulfanylethenylcyclohexane?
The InChIKey is QRWCUFHWQKYMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S/c1-3-4-8-11-14-12(2)13-9-6-5-7-10-13/h13H,2-11H2,1H3.
What are the key properties of 1-pentylsulfanylethenylcyclohexane?
1-pentylsulfanylethenylcyclohexane has a molecular weight of 212.40 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylsulfanylethenylcyclohexane is sourced from PubChem (CID 58150596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).