1-pent-4-enylsulfanyloctane

C13H26S — CID 23466887

IUPAC1-pent-4-enylsulfanyloctane
SMILESC=CCCCSCCCCCCCC
InChIInChI=1S/C13H26S/c1-3-5-7-8-9-11-13-14-12-10-6-4-2/h4H,2-3,5-13H2,1H3
InChIKeyJNJGTFQHCIXRKM-UHFFFAOYSA-N
MW214.42 g/mol
LogP5.05
Rot. Bonds11

About 1-pent-4-enylsulfanyloctane

1-pent-4-enylsulfanyloctane (PubChem CID 23466887) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is 1-pent-4-enylsulfanyloctane.

Molecular Properties

Compound Name1-pent-4-enylsulfanyloctane
PubChem CID23466887
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Name1-pent-4-enylsulfanyloctane
SMILESC=CCCCSCCCCCCCC
InChIInChI=1S/C13H26S/c1-3-5-7-8-9-11-13-14-12-10-6-4-2/h4H,2-3,5-13H2,1H3
InChIKeyJNJGTFQHCIXRKM-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500214.42
LogP ≤ 55.05
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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Frequently Asked Questions

What is the IUPAC name of 1-pent-4-enylsulfanyloctane?
The IUPAC name of 1-pent-4-enylsulfanyloctane (CID 23466887) is 1-pent-4-enylsulfanyloctane.
What is the SMILES notation for 1-pent-4-enylsulfanyloctane?
The canonical SMILES for 1-pent-4-enylsulfanyloctane is C=CCCCSCCCCCCCC.
What is the InChIKey of 1-pent-4-enylsulfanyloctane?
The InChIKey is JNJGTFQHCIXRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S/c1-3-5-7-8-9-11-13-14-12-10-6-4-2/h4H,2-3,5-13H2,1H3.
What are the key properties of 1-pent-4-enylsulfanyloctane?
1-pent-4-enylsulfanyloctane has a molecular weight of 214.42 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-4-enylsulfanyloctane is sourced from PubChem (CID 23466887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).