2-ethyl-3-(1-propylsulfanylethyl)oxathiiran-2-ium

C8H17OS2+ — CID 172697415

IUPAC2-ethyl-3-(1-propylsulfanylethyl)oxathiiran-2-ium
SMILESCCCSC(C)C1O[S+]1CC
InChIInChI=1S/C8H17OS2/c1-4-6-10-7(3)8-9-11(8)5-2/h7-8H,4-6H2,1-3H3/q+1
InChIKeyCMSJRGNVYBFYMK-UHFFFAOYSA-N
MW193.36 g/mol
LogP2.43
Rot. Bonds5

About 2-ethyl-3-(1-propylsulfanylethyl)oxathiiran-2-ium

2-ethyl-3-(1-propylsulfanylethyl)oxathiiran-2-ium (PubChem CID 172697415) has the molecular formula C8H17OS2+ and a molecular weight of 193.36 g/mol. Its IUPAC name is 2-ethyl-3-(1-propylsulfanylethyl)oxathiiran-2-ium.

Molecular Properties

Compound Name2-ethyl-3-(1-propylsulfanylethyl)oxathiiran-2-ium
PubChem CID172697415
Molecular FormulaC8H17OS2+
Molecular Weight193.36 g/mol
Exact Mass193.07
IUPAC Name2-ethyl-3-(1-propylsulfanylethyl)oxathiiran-2-ium
SMILESCCCSC(C)C1O[S+]1CC
InChIInChI=1S/C8H17OS2/c1-4-6-10-7(3)8-9-11(8)5-2/h7-8H,4-6H2,1-3H3/q+1
InChIKeyCMSJRGNVYBFYMK-UHFFFAOYSA-N
XLogP2.43
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethyl-3-(1-propylsulfanylethyl)oxathiiran-2-ium 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 2-ethyl-3-(1-propylsulfanylethyl)oxathiiran-2-ium?
The IUPAC name of 2-ethyl-3-(1-propylsulfanylethyl)oxathiiran-2-ium (CID 172697415) is 2-ethyl-3-(1-propylsulfanylethyl)oxathiiran-2-ium.
What is the SMILES notation for 2-ethyl-3-(1-propylsulfanylethyl)oxathiiran-2-ium?
The canonical SMILES for 2-ethyl-3-(1-propylsulfanylethyl)oxathiiran-2-ium is CCCSC(C)C1O[S+]1CC.
What is the InChIKey of 2-ethyl-3-(1-propylsulfanylethyl)oxathiiran-2-ium?
The InChIKey is CMSJRGNVYBFYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17OS2/c1-4-6-10-7(3)8-9-11(8)5-2/h7-8H,4-6H2,1-3H3/q+1.
What are the key properties of 2-ethyl-3-(1-propylsulfanylethyl)oxathiiran-2-ium?
2-ethyl-3-(1-propylsulfanylethyl)oxathiiran-2-ium has a molecular weight of 193.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(1-propylsulfanylethyl)oxathiiran-2-ium is sourced from PubChem (CID 172697415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).