7-methyl-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide

C4H4N2O4S — CID 141108963

IUPAC7-methyl-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide
SMILESCc1nc2cn1OS(=O)(=O)O2
InChIInChI=1S/C4H4N2O4S/c1-3-5-4-2-6(3)10-11(7,8)9-4/h2H,1H3
InChIKeyLKVQDJDUZNQJBJ-UHFFFAOYSA-N
MW176.15 g/mol
LogP-0.74
Rot. Bonds

About 7-methyl-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide

7-methyl-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide (PubChem CID 141108963) has the molecular formula C4H4N2O4S and a molecular weight of 176.15 g/mol. Its IUPAC name is 7-methyl-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide.

Molecular Properties

Compound Name7-methyl-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide
PubChem CID141108963
Molecular FormulaC4H4N2O4S
Molecular Weight176.15 g/mol
Exact Mass175.99
IUPAC Name7-methyl-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide
SMILESCc1nc2cn1OS(=O)(=O)O2
InChIInChI=1S/C4H4N2O4S/c1-3-5-4-2-6(3)10-11(7,8)9-4/h2H,1H3
InChIKeyLKVQDJDUZNQJBJ-UHFFFAOYSA-N
XLogP-0.74
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-methyl-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide?
The IUPAC name of 7-methyl-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide (CID 141108963) is 7-methyl-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide.
What is the SMILES notation for 7-methyl-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide?
The canonical SMILES for 7-methyl-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide is Cc1nc2cn1OS(=O)(=O)O2.
What is the InChIKey of 7-methyl-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide?
The InChIKey is LKVQDJDUZNQJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O4S/c1-3-5-4-2-6(3)10-11(7,8)9-4/h2H,1H3.
What are the key properties of 7-methyl-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide?
7-methyl-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide has a molecular weight of 176.15 g/mol, XLogP of -0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide is sourced from PubChem (CID 141108963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).