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

C6H8N2O5S — CID 141387996

IUPAC6-propoxy-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide
SMILESCCCOn1cc2nc1OS(=O)(=O)O2
InChIInChI=1S/C6H8N2O5S/c1-2-3-11-8-4-5-7-6(8)13-14(9,10)12-5/h4H,2-3H2,1H3
InChIKeyGZLOBYPOFBDRPV-UHFFFAOYSA-N
MW220.21 g/mol
LogP-0.26
Rot. Bonds3

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

6-propoxy-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide (PubChem CID 141387996) has the molecular formula C6H8N2O5S and a molecular weight of 220.21 g/mol. Its IUPAC name is 6-propoxy-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide.

Molecular Properties

Compound Name6-propoxy-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide
PubChem CID141387996
Molecular FormulaC6H8N2O5S
Molecular Weight220.21 g/mol
Exact Mass220.02
IUPAC Name6-propoxy-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide
SMILESCCCOn1cc2nc1OS(=O)(=O)O2
InChIInChI=1S/C6H8N2O5S/c1-2-3-11-8-4-5-7-6(8)13-14(9,10)12-5/h4H,2-3H2,1H3
InChIKeyGZLOBYPOFBDRPV-UHFFFAOYSA-N
XLogP-0.26
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-propoxy-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-propoxy-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide (CID 141387996) is 6-propoxy-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-propoxy-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-propoxy-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide is CCCOn1cc2nc1OS(=O)(=O)O2.
What is the InChIKey of 6-propoxy-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide?
The InChIKey is GZLOBYPOFBDRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O5S/c1-2-3-11-8-4-5-7-6(8)13-14(9,10)12-5/h4H,2-3H2,1H3.
What are the key properties of 6-propoxy-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide?
6-propoxy-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 220.21 g/mol, XLogP of -0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propoxy-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 141387996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).