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

C7H13NOS — CID 58573520

IUPAC4-tert-butyl-2-methylidene-3H-1,2,5-oxathiazole
SMILESC=S1CC(C(C)(C)C)=NO1
InChIInChI=1S/C7H13NOS/c1-7(2,3)6-5-10(4)9-8-6/h4-5H2,1-3H3
InChIKeyMVUSUGCAYWPSMQ-UHFFFAOYSA-N
MW159.25 g/mol
LogP2.03
Rot. Bonds

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

4-tert-butyl-2-methylidene-3H-1,2,5-oxathiazole (PubChem CID 58573520) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 4-tert-butyl-2-methylidene-3H-1,2,5-oxathiazole.

Molecular Properties

Compound Name4-tert-butyl-2-methylidene-3H-1,2,5-oxathiazole
PubChem CID58573520
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name4-tert-butyl-2-methylidene-3H-1,2,5-oxathiazole
SMILESC=S1CC(C(C)(C)C)=NO1
InChIInChI=1S/C7H13NOS/c1-7(2,3)6-5-10(4)9-8-6/h4-5H2,1-3H3
InChIKeyMVUSUGCAYWPSMQ-UHFFFAOYSA-N
XLogP2.03
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 52.03
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 4-tert-butyl-2-methylidene-3H-1,2,5-oxathiazole?
The IUPAC name of 4-tert-butyl-2-methylidene-3H-1,2,5-oxathiazole (CID 58573520) is 4-tert-butyl-2-methylidene-3H-1,2,5-oxathiazole.
What is the SMILES notation for 4-tert-butyl-2-methylidene-3H-1,2,5-oxathiazole?
The canonical SMILES for 4-tert-butyl-2-methylidene-3H-1,2,5-oxathiazole is C=S1CC(C(C)(C)C)=NO1.
What is the InChIKey of 4-tert-butyl-2-methylidene-3H-1,2,5-oxathiazole?
The InChIKey is MVUSUGCAYWPSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-7(2,3)6-5-10(4)9-8-6/h4-5H2,1-3H3.
What are the key properties of 4-tert-butyl-2-methylidene-3H-1,2,5-oxathiazole?
4-tert-butyl-2-methylidene-3H-1,2,5-oxathiazole has a molecular weight of 159.25 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methylidene-3H-1,2,5-oxathiazole is sourced from PubChem (CID 58573520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).