5-methyl-3-methylidene-1,3,4-oxathiazole

C4H7NOS — CID 87158142

IUPAC5-methyl-3-methylidene-1,3,4-oxathiazole
SMILESC=S1COC(C)=N1
InChIInChI=1S/C4H7NOS/c1-4-5-7(2)3-6-4/h2-3H2,1H3
InChIKeyLTBWKSFFTUGSJV-UHFFFAOYSA-N
MW117.17 g/mol
LogP1.01
Rot. Bonds

About 5-methyl-3-methylidene-1,3,4-oxathiazole

5-methyl-3-methylidene-1,3,4-oxathiazole (PubChem CID 87158142) has the molecular formula C4H7NOS and a molecular weight of 117.17 g/mol. Its IUPAC name is 5-methyl-3-methylidene-1,3,4-oxathiazole.

Molecular Properties

Compound Name5-methyl-3-methylidene-1,3,4-oxathiazole
PubChem CID87158142
Molecular FormulaC4H7NOS
Molecular Weight117.17 g/mol
Exact Mass117.02
IUPAC Name5-methyl-3-methylidene-1,3,4-oxathiazole
SMILESC=S1COC(C)=N1
InChIInChI=1S/C4H7NOS/c1-4-5-7(2)3-6-4/h2-3H2,1H3
InChIKeyLTBWKSFFTUGSJV-UHFFFAOYSA-N
XLogP1.01
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.17
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-methylidene-1,3,4-oxathiazole?
The IUPAC name of 5-methyl-3-methylidene-1,3,4-oxathiazole (CID 87158142) is 5-methyl-3-methylidene-1,3,4-oxathiazole.
What is the SMILES notation for 5-methyl-3-methylidene-1,3,4-oxathiazole?
The canonical SMILES for 5-methyl-3-methylidene-1,3,4-oxathiazole is C=S1COC(C)=N1.
What is the InChIKey of 5-methyl-3-methylidene-1,3,4-oxathiazole?
The InChIKey is LTBWKSFFTUGSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NOS/c1-4-5-7(2)3-6-4/h2-3H2,1H3.
What are the key properties of 5-methyl-3-methylidene-1,3,4-oxathiazole?
5-methyl-3-methylidene-1,3,4-oxathiazole has a molecular weight of 117.17 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-methylidene-1,3,4-oxathiazole is sourced from PubChem (CID 87158142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).