4-deuteriooxathiane 2,2-dioxide

C4H8O3S — CID 175841659

IUPAC4-deuteriooxathiane 2,2-dioxide
SMILES[2H]C1CCOS(=O)(=O)C1
InChIInChI=1S/C4H8O3S/c5-8(6)4-2-1-3-7-8/h1-4H2/i2D
InChIKeyMHYFEEDKONKGEB-VMNATFBRSA-N
MW137.18 g/mol
LogP0.13
Rot. Bonds

About 4-deuteriooxathiane 2,2-dioxide

4-deuteriooxathiane 2,2-dioxide (PubChem CID 175841659) has the molecular formula C4H8O3S and a molecular weight of 137.18 g/mol. Its IUPAC name is 4-deuteriooxathiane 2,2-dioxide.

Molecular Properties

Compound Name4-deuteriooxathiane 2,2-dioxide
PubChem CID175841659
Molecular FormulaC4H8O3S
Molecular Weight137.18 g/mol
Exact Mass137.03
IUPAC Name4-deuteriooxathiane 2,2-dioxide
SMILES[2H]C1CCOS(=O)(=O)C1
InChIInChI=1S/C4H8O3S/c5-8(6)4-2-1-3-7-8/h1-4H2/i2D
InChIKeyMHYFEEDKONKGEB-VMNATFBRSA-N
XLogP0.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-oxa-2λ6-thiacycloundecane 2,2-dioxide
CID 140634565
1-oxa-2λ6-thiacyclooctadecane 2,2-dioxide
CID 154094068
methyl butane-1-sulfonate;oxathiolane 2,2-dioxide
CID 162195351
7-oxa-8λ6-thiaspiro[4.5]decane 8,8-dioxide
CID 166880650
3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide
CID 175532394
(3S)-3-deuteriooxolane
CID 175706873
2-deuteriothiirane 1,1-dioxide
CID 141174074
3-fluorooxathiepane 2,2-dioxide
CID 89251516
ethanol;3-ethoxypropane-1-sulfonic acid;oxathiolane 2,2-dioxide
CID 158132781
1,3,2,4-dioxadithiecane 2,2-dioxide
CID 169086256
6-fluorooxathiepane 2,2-dioxide
CID 89251329
5-methyl-1,2,5-oxathiazinane 2,2-dioxide
CID 89251584

Frequently Asked Questions

What is the IUPAC name of 4-deuteriooxathiane 2,2-dioxide?
The IUPAC name of 4-deuteriooxathiane 2,2-dioxide (CID 175841659) is 4-deuteriooxathiane 2,2-dioxide.
What is the SMILES notation for 4-deuteriooxathiane 2,2-dioxide?
The canonical SMILES for 4-deuteriooxathiane 2,2-dioxide is [2H]C1CCOS(=O)(=O)C1.
What is the InChIKey of 4-deuteriooxathiane 2,2-dioxide?
The InChIKey is MHYFEEDKONKGEB-VMNATFBRSA-N. The full InChI is InChI=1S/C4H8O3S/c5-8(6)4-2-1-3-7-8/h1-4H2/i2D.
What are the key properties of 4-deuteriooxathiane 2,2-dioxide?
4-deuteriooxathiane 2,2-dioxide has a molecular weight of 137.18 g/mol, XLogP of 0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuteriooxathiane 2,2-dioxide is sourced from PubChem (CID 175841659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).