1-propylsulfanyloctane

C11H24S — CID 520831

IUPAC1-propylsulfanyloctane
SMILESCCCCCCCCSCCC
InChIInChI=1S/C11H24S/c1-3-5-6-7-8-9-11-12-10-4-2/h3-11H2,1-2H3
InChIKeyGPJXDRJGQAKGLH-UHFFFAOYSA-N
MW188.38 g/mol
LogP4.49
Rot. Bonds9

About 1-propylsulfanyloctane

1-propylsulfanyloctane (PubChem CID 520831) has the molecular formula C11H24S and a molecular weight of 188.38 g/mol. Its IUPAC name is 1-propylsulfanyloctane.

Molecular Properties

Compound Name1-propylsulfanyloctane
PubChem CID520831
Molecular FormulaC11H24S
Molecular Weight188.38 g/mol
Exact Mass188.16
IUPAC Name1-propylsulfanyloctane
SMILESCCCCCCCCSCCC
InChIInChI=1S/C11H24S/c1-3-5-6-7-8-9-11-12-10-4-2/h3-11H2,1-2H3
InChIKeyGPJXDRJGQAKGLH-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-propylsulfanyloctane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-propylsulfanyloctane?
The IUPAC name of 1-propylsulfanyloctane (CID 520831) is 1-propylsulfanyloctane.
What is the SMILES notation for 1-propylsulfanyloctane?
The canonical SMILES for 1-propylsulfanyloctane is CCCCCCCCSCCC.
What is the InChIKey of 1-propylsulfanyloctane?
The InChIKey is GPJXDRJGQAKGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24S/c1-3-5-6-7-8-9-11-12-10-4-2/h3-11H2,1-2H3.
What are the key properties of 1-propylsulfanyloctane?
1-propylsulfanyloctane has a molecular weight of 188.38 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfanyloctane is sourced from PubChem (CID 520831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).