2,3-diethylthiirane 1,1-dioxide

C6H12O2S — CID 11819201

IUPAC2,3-diethylthiirane 1,1-dioxide
SMILESCCC1C(CC)S1(=O)=O
InChIInChI=1S/C6H12O2S/c1-3-5-6(4-2)9(5,7)8/h5-6H,3-4H2,1-2H3
InChIKeyUUYDAGRDOHSAIN-UHFFFAOYSA-N
MW148.23 g/mol
LogP0.97
Rot. Bonds2

About 2,3-diethylthiirane 1,1-dioxide

2,3-diethylthiirane 1,1-dioxide (PubChem CID 11819201) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 2,3-diethylthiirane 1,1-dioxide.

Molecular Properties

Compound Name2,3-diethylthiirane 1,1-dioxide
PubChem CID11819201
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name2,3-diethylthiirane 1,1-dioxide
SMILESCCC1C(CC)S1(=O)=O
InChIInChI=1S/C6H12O2S/c1-3-5-6(4-2)9(5,7)8/h5-6H,3-4H2,1-2H3
InChIKeyUUYDAGRDOHSAIN-UHFFFAOYSA-N
XLogP0.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-diethylthiirane 1,1-dioxide 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 2,3-diethylthiirane 1,1-dioxide?
The IUPAC name of 2,3-diethylthiirane 1,1-dioxide (CID 11819201) is 2,3-diethylthiirane 1,1-dioxide.
What is the SMILES notation for 2,3-diethylthiirane 1,1-dioxide?
The canonical SMILES for 2,3-diethylthiirane 1,1-dioxide is CCC1C(CC)S1(=O)=O.
What is the InChIKey of 2,3-diethylthiirane 1,1-dioxide?
The InChIKey is UUYDAGRDOHSAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-3-5-6(4-2)9(5,7)8/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,3-diethylthiirane 1,1-dioxide?
2,3-diethylthiirane 1,1-dioxide has a molecular weight of 148.23 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethylthiirane 1,1-dioxide is sourced from PubChem (CID 11819201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).