2-methyl-1,4-oxathiine 4,4-dioxide

C5H6O3S — CID 139919512

IUPAC2-methyl-1,4-oxathiine 4,4-dioxide
SMILESCC1=CS(=O)(=O)C=CO1
InChIInChI=1S/C5H6O3S/c1-5-4-9(6,7)3-2-8-5/h2-4H,1H3
InChIKeyDLBLSVWGLDDRHW-UHFFFAOYSA-N
MW146.17 g/mol
LogP0.76
Rot. Bonds

About 2-methyl-1,4-oxathiine 4,4-dioxide

2-methyl-1,4-oxathiine 4,4-dioxide (PubChem CID 139919512) has the molecular formula C5H6O3S and a molecular weight of 146.17 g/mol. Its IUPAC name is 2-methyl-1,4-oxathiine 4,4-dioxide.

Molecular Properties

Compound Name2-methyl-1,4-oxathiine 4,4-dioxide
PubChem CID139919512
Molecular FormulaC5H6O3S
Molecular Weight146.17 g/mol
Exact Mass146.00
IUPAC Name2-methyl-1,4-oxathiine 4,4-dioxide
SMILESCC1=CS(=O)(=O)C=CO1
InChIInChI=1S/C5H6O3S/c1-5-4-9(6,7)3-2-8-5/h2-4H,1H3
InChIKeyDLBLSVWGLDDRHW-UHFFFAOYSA-N
XLogP0.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

InChI=1/C5H8O3S/c1-5-4-9(6,7)3-2-8-5/h4H,2-3H2,1H
CID 15939947
2-Ethyl-1,4-oxathiine 4,4-dioxide
CID 151004191
Methyl 1,4-dioxin-2-ylmethanesulfonate
CID 174675722

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,4-oxathiine 4,4-dioxide?
The IUPAC name of 2-methyl-1,4-oxathiine 4,4-dioxide (CID 139919512) is 2-methyl-1,4-oxathiine 4,4-dioxide.
What is the SMILES notation for 2-methyl-1,4-oxathiine 4,4-dioxide?
The canonical SMILES for 2-methyl-1,4-oxathiine 4,4-dioxide is CC1=CS(=O)(=O)C=CO1.
What is the InChIKey of 2-methyl-1,4-oxathiine 4,4-dioxide?
The InChIKey is DLBLSVWGLDDRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S/c1-5-4-9(6,7)3-2-8-5/h2-4H,1H3.
What are the key properties of 2-methyl-1,4-oxathiine 4,4-dioxide?
2-methyl-1,4-oxathiine 4,4-dioxide has a molecular weight of 146.17 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,4-oxathiine 4,4-dioxide is sourced from PubChem (CID 139919512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).