2-methylidene-4-propan-2-yl-3H-1,2,5-oxathiazole

C6H11NOS — CID 58573775

IUPAC2-methylidene-4-propan-2-yl-3H-1,2,5-oxathiazole
SMILESC=S1CC(C(C)C)=NO1
InChIInChI=1S/C6H11NOS/c1-5(2)6-4-9(3)8-7-6/h5H,3-4H2,1-2H3
InChIKeyPTYIUVUADBLKLW-UHFFFAOYSA-N
MW145.23 g/mol
LogP1.64
Rot. Bonds1

About 2-methylidene-4-propan-2-yl-3H-1,2,5-oxathiazole

2-methylidene-4-propan-2-yl-3H-1,2,5-oxathiazole (PubChem CID 58573775) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is 2-methylidene-4-propan-2-yl-3H-1,2,5-oxathiazole.

Molecular Properties

Compound Name2-methylidene-4-propan-2-yl-3H-1,2,5-oxathiazole
PubChem CID58573775
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Name2-methylidene-4-propan-2-yl-3H-1,2,5-oxathiazole
SMILESC=S1CC(C(C)C)=NO1
InChIInChI=1S/C6H11NOS/c1-5(2)6-4-9(3)8-7-6/h5H,3-4H2,1-2H3
InChIKeyPTYIUVUADBLKLW-UHFFFAOYSA-N
XLogP1.64
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylidene-4-propan-2-yl-3H-1,2,5-oxathiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-2-methylidene-3H-1,2,5-oxathiazole
CID 58573520

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-propan-2-yl-3H-1,2,5-oxathiazole?
The IUPAC name of 2-methylidene-4-propan-2-yl-3H-1,2,5-oxathiazole (CID 58573775) is 2-methylidene-4-propan-2-yl-3H-1,2,5-oxathiazole.
What is the SMILES notation for 2-methylidene-4-propan-2-yl-3H-1,2,5-oxathiazole?
The canonical SMILES for 2-methylidene-4-propan-2-yl-3H-1,2,5-oxathiazole is C=S1CC(C(C)C)=NO1.
What is the InChIKey of 2-methylidene-4-propan-2-yl-3H-1,2,5-oxathiazole?
The InChIKey is PTYIUVUADBLKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS/c1-5(2)6-4-9(3)8-7-6/h5H,3-4H2,1-2H3.
What are the key properties of 2-methylidene-4-propan-2-yl-3H-1,2,5-oxathiazole?
2-methylidene-4-propan-2-yl-3H-1,2,5-oxathiazole has a molecular weight of 145.23 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-propan-2-yl-3H-1,2,5-oxathiazole is sourced from PubChem (CID 58573775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).