1-ethyl-3-(propylsulfanylmethyl)dithiiran-1-ium

C7H15S3+ — CID 172779811

IUPAC1-ethyl-3-(propylsulfanylmethyl)dithiiran-1-ium
SMILESCCCSCC1S[S+]1CC
InChIInChI=1S/C7H15S3/c1-3-5-8-6-7-9-10(7)4-2/h7H,3-6H2,1-2H3/q+1
InChIKeyOCKJGCJLCYCDEG-UHFFFAOYSA-N
MW195.40 g/mol
LogP2.76
Rot. Bonds5

About 1-ethyl-3-(propylsulfanylmethyl)dithiiran-1-ium

1-ethyl-3-(propylsulfanylmethyl)dithiiran-1-ium (PubChem CID 172779811) has the molecular formula C7H15S3+ and a molecular weight of 195.40 g/mol. Its IUPAC name is 1-ethyl-3-(propylsulfanylmethyl)dithiiran-1-ium.

Molecular Properties

Compound Name1-ethyl-3-(propylsulfanylmethyl)dithiiran-1-ium
PubChem CID172779811
Molecular FormulaC7H15S3+
Molecular Weight195.40 g/mol
Exact Mass195.03
IUPAC Name1-ethyl-3-(propylsulfanylmethyl)dithiiran-1-ium
SMILESCCCSCC1S[S+]1CC
InChIInChI=1S/C7H15S3/c1-3-5-8-6-7-9-10(7)4-2/h7H,3-6H2,1-2H3/q+1
InChIKeyOCKJGCJLCYCDEG-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethyl-3-(propylsulfanylmethyl)dithiiran-1-ium?
The IUPAC name of 1-ethyl-3-(propylsulfanylmethyl)dithiiran-1-ium (CID 172779811) is 1-ethyl-3-(propylsulfanylmethyl)dithiiran-1-ium.
What is the SMILES notation for 1-ethyl-3-(propylsulfanylmethyl)dithiiran-1-ium?
The canonical SMILES for 1-ethyl-3-(propylsulfanylmethyl)dithiiran-1-ium is CCCSCC1S[S+]1CC.
What is the InChIKey of 1-ethyl-3-(propylsulfanylmethyl)dithiiran-1-ium?
The InChIKey is OCKJGCJLCYCDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15S3/c1-3-5-8-6-7-9-10(7)4-2/h7H,3-6H2,1-2H3/q+1.
What are the key properties of 1-ethyl-3-(propylsulfanylmethyl)dithiiran-1-ium?
1-ethyl-3-(propylsulfanylmethyl)dithiiran-1-ium has a molecular weight of 195.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(propylsulfanylmethyl)dithiiran-1-ium is sourced from PubChem (CID 172779811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).