4-methyl-1,3,2-dioxathiane 2-oxide

C4H8O3S — CID 20481

IUPAC4-methyl-1,3,2-dioxathiane 2-oxide
SMILESCC1CCOS(=O)O1
InChIInChI=1S/C4H8O3S/c1-4-2-3-6-8(5)7-4/h4H,2-3H2,1H3
InChIKeyWGMZCGUVEQNCCE-UHFFFAOYSA-N
MW136.17 g/mol
LogP0.39
Rot. Bonds

About 4-methyl-1,3,2-dioxathiane 2-oxide

4-methyl-1,3,2-dioxathiane 2-oxide (PubChem CID 20481) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is 4-methyl-1,3,2-dioxathiane 2-oxide.

Molecular Properties

Compound Name4-methyl-1,3,2-dioxathiane 2-oxide
PubChem CID20481
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Name4-methyl-1,3,2-dioxathiane 2-oxide
SMILESCC1CCOS(=O)O1
InChIInChI=1S/C4H8O3S/c1-4-2-3-6-8(5)7-4/h4H,2-3H2,1H3
InChIKeyWGMZCGUVEQNCCE-UHFFFAOYSA-N
XLogP0.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3,2-dioxathiane 2-oxide?
The IUPAC name of 4-methyl-1,3,2-dioxathiane 2-oxide (CID 20481) is 4-methyl-1,3,2-dioxathiane 2-oxide.
What is the SMILES notation for 4-methyl-1,3,2-dioxathiane 2-oxide?
The canonical SMILES for 4-methyl-1,3,2-dioxathiane 2-oxide is CC1CCOS(=O)O1.
What is the InChIKey of 4-methyl-1,3,2-dioxathiane 2-oxide?
The InChIKey is WGMZCGUVEQNCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S/c1-4-2-3-6-8(5)7-4/h4H,2-3H2,1H3.
What are the key properties of 4-methyl-1,3,2-dioxathiane 2-oxide?
4-methyl-1,3,2-dioxathiane 2-oxide has a molecular weight of 136.17 g/mol, XLogP of 0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3,2-dioxathiane 2-oxide is sourced from PubChem (CID 20481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).