1-(propyldisulfanyl)ethanol

C5H12OS2 — CID 21303835

IUPAC1-(propyldisulfanyl)ethanol
SMILESCCCSSC(C)O
InChIInChI=1S/C5H12OS2/c1-3-4-7-8-5(2)6/h5-6H,3-4H2,1-2H3
InChIKeyJUBMIGQTPXIILK-UHFFFAOYSA-N
MW152.28 g/mol
LogP2.12
Rot. Bonds4

About 1-(propyldisulfanyl)ethanol

1-(propyldisulfanyl)ethanol (PubChem CID 21303835) has the molecular formula C5H12OS2 and a molecular weight of 152.28 g/mol. Its IUPAC name is 1-(propyldisulfanyl)ethanol.

Molecular Properties

Compound Name1-(propyldisulfanyl)ethanol
PubChem CID21303835
Molecular FormulaC5H12OS2
Molecular Weight152.28 g/mol
Exact Mass152.03
IUPAC Name1-(propyldisulfanyl)ethanol
SMILESCCCSSC(C)O
InChIInChI=1S/C5H12OS2/c1-3-4-7-8-5(2)6/h5-6H,3-4H2,1-2H3
InChIKeyJUBMIGQTPXIILK-UHFFFAOYSA-N
XLogP2.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(propyldisulfanyl)ethanol 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-(propyldisulfanyl)ethanol?
The IUPAC name of 1-(propyldisulfanyl)ethanol (CID 21303835) is 1-(propyldisulfanyl)ethanol.
What is the SMILES notation for 1-(propyldisulfanyl)ethanol?
The canonical SMILES for 1-(propyldisulfanyl)ethanol is CCCSSC(C)O.
What is the InChIKey of 1-(propyldisulfanyl)ethanol?
The InChIKey is JUBMIGQTPXIILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS2/c1-3-4-7-8-5(2)6/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(propyldisulfanyl)ethanol?
1-(propyldisulfanyl)ethanol has a molecular weight of 152.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propyldisulfanyl)ethanol is sourced from PubChem (CID 21303835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).