2-ethylthiirane 1,1-dioxide

C4H8O2S — CID 89147359

IUPAC2-ethylthiirane 1,1-dioxide
SMILESCCC1CS1(=O)=O
InChIInChI=1S/C4H8O2S/c1-2-4-3-7(4,5)6/h4H,2-3H2,1H3
InChIKeyKODSEDOILLGYKK-UHFFFAOYSA-N
MW120.17 g/mol
LogP0.19
Rot. Bonds1

About 2-ethylthiirane 1,1-dioxide

2-ethylthiirane 1,1-dioxide (PubChem CID 89147359) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is 2-ethylthiirane 1,1-dioxide.

Molecular Properties

Compound Name2-ethylthiirane 1,1-dioxide
PubChem CID89147359
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC Name2-ethylthiirane 1,1-dioxide
SMILESCCC1CS1(=O)=O
InChIInChI=1S/C4H8O2S/c1-2-4-3-7(4,5)6/h4H,2-3H2,1H3
InChIKeyKODSEDOILLGYKK-UHFFFAOYSA-N
XLogP0.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylthiirane 1,1-dioxide?
The IUPAC name of 2-ethylthiirane 1,1-dioxide (CID 89147359) is 2-ethylthiirane 1,1-dioxide.
What is the SMILES notation for 2-ethylthiirane 1,1-dioxide?
The canonical SMILES for 2-ethylthiirane 1,1-dioxide is CCC1CS1(=O)=O.
What is the InChIKey of 2-ethylthiirane 1,1-dioxide?
The InChIKey is KODSEDOILLGYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c1-2-4-3-7(4,5)6/h4H,2-3H2,1H3.
What are the key properties of 2-ethylthiirane 1,1-dioxide?
2-ethylthiirane 1,1-dioxide has a molecular weight of 120.17 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylthiirane 1,1-dioxide is sourced from PubChem (CID 89147359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).