1-(propyldisulfanyl)butane

C7H16S2 — CID 522458

IUPAC1-(propyldisulfanyl)butane
SMILESCCCCSSCCC
InChIInChI=1S/C7H16S2/c1-3-5-7-9-8-6-4-2/h3-7H2,1-2H3
InChIKeyVITWKRWSBFUVDT-UHFFFAOYSA-N
MW164.34 g/mol
LogP3.58
Rot. Bonds6

About 1-(propyldisulfanyl)butane

1-(propyldisulfanyl)butane (PubChem CID 522458) has the molecular formula C7H16S2 and a molecular weight of 164.34 g/mol. Its IUPAC name is 1-(propyldisulfanyl)butane.

Molecular Properties

Compound Name1-(propyldisulfanyl)butane
PubChem CID522458
Molecular FormulaC7H16S2
Molecular Weight164.34 g/mol
Exact Mass164.07
IUPAC Name1-(propyldisulfanyl)butane
SMILESCCCCSSCCC
InChIInChI=1S/C7H16S2/c1-3-5-7-9-8-6-4-2/h3-7H2,1-2H3
InChIKeyVITWKRWSBFUVDT-UHFFFAOYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.34
LogP ≤ 53.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(propyldisulfanyl)butane?
The IUPAC name of 1-(propyldisulfanyl)butane (CID 522458) is 1-(propyldisulfanyl)butane.
What is the SMILES notation for 1-(propyldisulfanyl)butane?
The canonical SMILES for 1-(propyldisulfanyl)butane is CCCCSSCCC.
What is the InChIKey of 1-(propyldisulfanyl)butane?
The InChIKey is VITWKRWSBFUVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S2/c1-3-5-7-9-8-6-4-2/h3-7H2,1-2H3.
What are the key properties of 1-(propyldisulfanyl)butane?
1-(propyldisulfanyl)butane has a molecular weight of 164.34 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propyldisulfanyl)butane is sourced from PubChem (CID 522458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).