3-methyl-1-(propyldisulfanyl)butane

C8H18S2 — CID 525419

IUPAC3-methyl-1-(propyldisulfanyl)butane
SMILESCCCSSCCC(C)C
InChIInChI=1S/C8H18S2/c1-4-6-9-10-7-5-8(2)3/h8H,4-7H2,1-3H3
InChIKeyYRWNKGQTINQPCQ-UHFFFAOYSA-N
MW178.37 g/mol
LogP3.82
Rot. Bonds6

About 3-methyl-1-(propyldisulfanyl)butane

3-methyl-1-(propyldisulfanyl)butane (PubChem CID 525419) has the molecular formula C8H18S2 and a molecular weight of 178.37 g/mol. Its IUPAC name is 3-methyl-1-(propyldisulfanyl)butane.

Molecular Properties

Compound Name3-methyl-1-(propyldisulfanyl)butane
PubChem CID525419
Molecular FormulaC8H18S2
Molecular Weight178.37 g/mol
Exact Mass178.08
IUPAC Name3-methyl-1-(propyldisulfanyl)butane
SMILESCCCSSCCC(C)C
InChIInChI=1S/C8H18S2/c1-4-6-9-10-7-5-8(2)3/h8H,4-7H2,1-3H3
InChIKeyYRWNKGQTINQPCQ-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-1-(propyldisulfanyl)butane 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 3-methyl-1-(propyldisulfanyl)butane?
The IUPAC name of 3-methyl-1-(propyldisulfanyl)butane (CID 525419) is 3-methyl-1-(propyldisulfanyl)butane.
What is the SMILES notation for 3-methyl-1-(propyldisulfanyl)butane?
The canonical SMILES for 3-methyl-1-(propyldisulfanyl)butane is CCCSSCCC(C)C.
What is the InChIKey of 3-methyl-1-(propyldisulfanyl)butane?
The InChIKey is YRWNKGQTINQPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S2/c1-4-6-9-10-7-5-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of 3-methyl-1-(propyldisulfanyl)butane?
3-methyl-1-(propyldisulfanyl)butane has a molecular weight of 178.37 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(propyldisulfanyl)butane is sourced from PubChem (CID 525419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).