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

C4H4N2O4S — CID 138376780

IUPAC6-methyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide
SMILESCn1cc2nc1OS(=O)(=O)O2
InChIInChI=1S/C4H4N2O4S/c1-6-2-3-5-4(6)10-11(7,8)9-3/h2H,1H3
InChIKeyNSOQYPRIGMAPFG-UHFFFAOYSA-N
MW176.15 g/mol
LogP-0.56
Rot. Bonds

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

6-methyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide (PubChem CID 138376780) has the molecular formula C4H4N2O4S and a molecular weight of 176.15 g/mol. Its IUPAC name is 6-methyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide.

Molecular Properties

Compound Name6-methyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide
PubChem CID138376780
Molecular FormulaC4H4N2O4S
Molecular Weight176.15 g/mol
Exact Mass175.99
IUPAC Name6-methyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide
SMILESCn1cc2nc1OS(=O)(=O)O2
InChIInChI=1S/C4H4N2O4S/c1-6-2-3-5-4(6)10-11(7,8)9-3/h2H,1H3
InChIKeyNSOQYPRIGMAPFG-UHFFFAOYSA-N
XLogP-0.56
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 ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2-Fluoro-1-methylimidazol-4-yl) sulfite
CID 174313156
(2-Fluoro-1-methylimidazol-4-yl) hydrogen sulfite
CID 174313157
(1-Methylimidazol-4-yl) methanesulfinate
CID 54056084
3-Methyl-2-sulfidoimidazol-4-olate
CID 58957441
2-Amino-1-methylimidazol-4-ol;sulfuric acid
CID 66601820
(2-Amino-1-methylimidazol-4-yl) methanesulfonate
CID 139530098
[1-(Dimethylsulfamoyl)imidazol-4-yl]oxyboronic acid
CID 139919868
3,3-Dioxo-2,4-dioxa-3lambda6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine
CID 140584417
3,3-Dioxo-2,4-dioxa-3lambda6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine
CID 141036238
7-Methyl-2,4-dioxa-3lambda6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide
CID 141108963
6-Propyl-2,4-dioxa-3lambda6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide
CID 141229529
6-Propoxy-2,4-dioxa-3lambda6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide
CID 141387996

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide?
The IUPAC name of 6-methyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide (CID 138376780) is 6-methyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide.
What is the SMILES notation for 6-methyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide?
The canonical SMILES for 6-methyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide is Cn1cc2nc1OS(=O)(=O)O2.
What is the InChIKey of 6-methyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide?
The InChIKey is NSOQYPRIGMAPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O4S/c1-6-2-3-5-4(6)10-11(7,8)9-3/h2H,1H3.
What are the key properties of 6-methyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide?
6-methyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide has a molecular weight of 176.15 g/mol, XLogP of -0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide is sourced from PubChem (CID 138376780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).