3-methyl-1,4-oxathiine

C5H6OS — CID 57276530

IUPAC3-methyl-1,4-oxathiine
SMILESCC1=COC=CS1
InChIInChI=1S/C5H6OS/c1-5-4-6-2-3-7-5/h2-4H,1H3
InChIKeyVLHIXKJBLULCJT-UHFFFAOYSA-N
MW114.17 g/mol
LogP2.08
Rot. Bonds

About 3-methyl-1,4-oxathiine

3-methyl-1,4-oxathiine (PubChem CID 57276530) has the molecular formula C5H6OS and a molecular weight of 114.17 g/mol. Its IUPAC name is 3-methyl-1,4-oxathiine.

Molecular Properties

Compound Name3-methyl-1,4-oxathiine
PubChem CID57276530
Molecular FormulaC5H6OS
Molecular Weight114.17 g/mol
Exact Mass114.01
IUPAC Name3-methyl-1,4-oxathiine
SMILESCC1=COC=CS1
InChIInChI=1S/C5H6OS/c1-5-4-6-2-3-7-5/h2-4H,1H3
InChIKeyVLHIXKJBLULCJT-UHFFFAOYSA-N
XLogP2.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-oxathiine?
The IUPAC name of 3-methyl-1,4-oxathiine (CID 57276530) is 3-methyl-1,4-oxathiine.
What is the SMILES notation for 3-methyl-1,4-oxathiine?
The canonical SMILES for 3-methyl-1,4-oxathiine is CC1=COC=CS1.
What is the InChIKey of 3-methyl-1,4-oxathiine?
The InChIKey is VLHIXKJBLULCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OS/c1-5-4-6-2-3-7-5/h2-4H,1H3.
What are the key properties of 3-methyl-1,4-oxathiine?
3-methyl-1,4-oxathiine has a molecular weight of 114.17 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-oxathiine is sourced from PubChem (CID 57276530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).