2-deuteriothiirane 1,1-dioxide

C2H4O2S — CID 141174074

IUPAC2-deuteriothiirane 1,1-dioxide
SMILES[2H]C1CS1(=O)=O
InChIInChI=1S/C2H4O2S/c3-5(4)1-2-5/h1-2H2/i1D
InChIKeyOFBPGACXRPVDQW-MICDWDOJSA-N
MW93.13 g/mol
LogP-0.59
Rot. Bonds

About 2-deuteriothiirane 1,1-dioxide

2-deuteriothiirane 1,1-dioxide (PubChem CID 141174074) has the molecular formula C2H4O2S and a molecular weight of 93.13 g/mol. Its IUPAC name is 2-deuteriothiirane 1,1-dioxide.

Molecular Properties

Compound Name2-deuteriothiirane 1,1-dioxide
PubChem CID141174074
Molecular FormulaC2H4O2S
Molecular Weight93.13 g/mol
Exact Mass93.00
IUPAC Name2-deuteriothiirane 1,1-dioxide
SMILES[2H]C1CS1(=O)=O
InChIInChI=1S/C2H4O2S/c3-5(4)1-2-5/h1-2H2/i1D
InChIKeyOFBPGACXRPVDQW-MICDWDOJSA-N
XLogP-0.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.13
LogP ≤ 5-0.59
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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Related Compounds

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4-deuteriooxathiane 2,2-dioxide
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4-piperidin-4-ylthiane 1,1-dioxide
CID 82614676
2-(1,1-dioxothian-4-yl)propan-2-amine
CID 82604372
4-methylidenethiane 1,1-dioxide
CID 64663844
methylsulfinylmethane;thiolane 1,1-dioxide
CID 70050002
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Frequently Asked Questions

What is the IUPAC name of 2-deuteriothiirane 1,1-dioxide?
The IUPAC name of 2-deuteriothiirane 1,1-dioxide (CID 141174074) is 2-deuteriothiirane 1,1-dioxide.
What is the SMILES notation for 2-deuteriothiirane 1,1-dioxide?
The canonical SMILES for 2-deuteriothiirane 1,1-dioxide is [2H]C1CS1(=O)=O.
What is the InChIKey of 2-deuteriothiirane 1,1-dioxide?
The InChIKey is OFBPGACXRPVDQW-MICDWDOJSA-N. The full InChI is InChI=1S/C2H4O2S/c3-5(4)1-2-5/h1-2H2/i1D.
What are the key properties of 2-deuteriothiirane 1,1-dioxide?
2-deuteriothiirane 1,1-dioxide has a molecular weight of 93.13 g/mol, XLogP of -0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuteriothiirane 1,1-dioxide is sourced from PubChem (CID 141174074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).