1-[(propyldisulfanyl)methyl]dithiiran-1-ium

C5H11S4+ — CID 172693391

IUPAC1-[(propyldisulfanyl)methyl]dithiiran-1-ium
SMILESCCCSSC[S+]1CS1
InChIInChI=1S/C5H11S4/c1-2-3-6-7-4-9-5-8-9/h2-5H2,1H3/q+1
InChIKeyBZIICVVDMWAHBB-UHFFFAOYSA-N
MW199.41 g/mol
LogP2.97
Rot. Bonds5

About 1-[(propyldisulfanyl)methyl]dithiiran-1-ium

1-[(propyldisulfanyl)methyl]dithiiran-1-ium (PubChem CID 172693391) has the molecular formula C5H11S4+ and a molecular weight of 199.41 g/mol. Its IUPAC name is 1-[(propyldisulfanyl)methyl]dithiiran-1-ium.

Molecular Properties

Compound Name1-[(propyldisulfanyl)methyl]dithiiran-1-ium
PubChem CID172693391
Molecular FormulaC5H11S4+
Molecular Weight199.41 g/mol
Exact Mass198.97
IUPAC Name1-[(propyldisulfanyl)methyl]dithiiran-1-ium
SMILESCCCSSC[S+]1CS1
InChIInChI=1S/C5H11S4/c1-2-3-6-7-4-9-5-8-9/h2-5H2,1H3/q+1
InChIKeyBZIICVVDMWAHBB-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(propyldisulfanyl)methyl]dithiiran-1-ium?
The IUPAC name of 1-[(propyldisulfanyl)methyl]dithiiran-1-ium (CID 172693391) is 1-[(propyldisulfanyl)methyl]dithiiran-1-ium.
What is the SMILES notation for 1-[(propyldisulfanyl)methyl]dithiiran-1-ium?
The canonical SMILES for 1-[(propyldisulfanyl)methyl]dithiiran-1-ium is CCCSSC[S+]1CS1.
What is the InChIKey of 1-[(propyldisulfanyl)methyl]dithiiran-1-ium?
The InChIKey is BZIICVVDMWAHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11S4/c1-2-3-6-7-4-9-5-8-9/h2-5H2,1H3/q+1.
What are the key properties of 1-[(propyldisulfanyl)methyl]dithiiran-1-ium?
1-[(propyldisulfanyl)methyl]dithiiran-1-ium has a molecular weight of 199.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(propyldisulfanyl)methyl]dithiiran-1-ium is sourced from PubChem (CID 172693391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).