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

C6H8N2O4S — CID 141229529

IUPAC6-propyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide
SMILESCCCn1cc2nc1OS(=O)(=O)O2
InChIInChI=1S/C6H8N2O4S/c1-2-3-8-4-5-7-6(8)12-13(9,10)11-5/h4H,2-3H2,1H3
InChIKeyBYQISHYAJPEDBB-UHFFFAOYSA-N
MW204.21 g/mol
LogP0.31
Rot. Bonds2

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

6-propyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide (PubChem CID 141229529) has the molecular formula C6H8N2O4S and a molecular weight of 204.21 g/mol. Its IUPAC name is 6-propyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide.

Molecular Properties

Compound Name6-propyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide
PubChem CID141229529
Molecular FormulaC6H8N2O4S
Molecular Weight204.21 g/mol
Exact Mass204.02
IUPAC Name6-propyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide
SMILESCCCn1cc2nc1OS(=O)(=O)O2
InChIInChI=1S/C6H8N2O4S/c1-2-3-8-4-5-7-6(8)12-13(9,10)11-5/h4H,2-3H2,1H3
InChIKeyBYQISHYAJPEDBB-UHFFFAOYSA-N
XLogP0.31
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-propyl-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-propyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide (CID 141229529) is 6-propyl-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-propyl-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-propyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide is CCCn1cc2nc1OS(=O)(=O)O2.
What is the InChIKey of 6-propyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide?
The InChIKey is BYQISHYAJPEDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4S/c1-2-3-8-4-5-7-6(8)12-13(9,10)11-5/h4H,2-3H2,1H3.
What are the key properties of 6-propyl-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-diene 3,3-dioxide?
6-propyl-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 204.21 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-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 141229529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).