1-(propyldisulfanyl)-1-propylsulfanylpropane

C9H20S3 — CID 528859

IUPAC1-(propyldisulfanyl)-1-propylsulfanylpropane
SMILESCCCSSC(CC)SCCC
InChIInChI=1S/C9H20S3/c1-4-7-10-9(6-3)12-11-8-5-2/h9H,4-8H2,1-3H3
InChIKeyNPIXBDUKSDQMKL-UHFFFAOYSA-N
MW224.46 g/mol
LogP4.66
Rot. Bonds8

About 1-(propyldisulfanyl)-1-propylsulfanylpropane

1-(propyldisulfanyl)-1-propylsulfanylpropane (PubChem CID 528859) has the molecular formula C9H20S3 and a molecular weight of 224.46 g/mol. Its IUPAC name is 1-(propyldisulfanyl)-1-propylsulfanylpropane.

Molecular Properties

Compound Name1-(propyldisulfanyl)-1-propylsulfanylpropane
PubChem CID528859
Molecular FormulaC9H20S3
Molecular Weight224.46 g/mol
Exact Mass224.07
IUPAC Name1-(propyldisulfanyl)-1-propylsulfanylpropane
SMILESCCCSSC(CC)SCCC
InChIInChI=1S/C9H20S3/c1-4-7-10-9(6-3)12-11-8-5-2/h9H,4-8H2,1-3H3
InChIKeyNPIXBDUKSDQMKL-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.46
LogP ≤ 54.66
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(propyldisulfanyl)-1-propylsulfanylpropane?
The IUPAC name of 1-(propyldisulfanyl)-1-propylsulfanylpropane (CID 528859) is 1-(propyldisulfanyl)-1-propylsulfanylpropane.
What is the SMILES notation for 1-(propyldisulfanyl)-1-propylsulfanylpropane?
The canonical SMILES for 1-(propyldisulfanyl)-1-propylsulfanylpropane is CCCSSC(CC)SCCC.
What is the InChIKey of 1-(propyldisulfanyl)-1-propylsulfanylpropane?
The InChIKey is NPIXBDUKSDQMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S3/c1-4-7-10-9(6-3)12-11-8-5-2/h9H,4-8H2,1-3H3.
What are the key properties of 1-(propyldisulfanyl)-1-propylsulfanylpropane?
1-(propyldisulfanyl)-1-propylsulfanylpropane has a molecular weight of 224.46 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propyldisulfanyl)-1-propylsulfanylpropane is sourced from PubChem (CID 528859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).