7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene 2,2-dioxide

C10H14N2O4S — CID 146412927

IUPAC7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene 2,2-dioxide
SMILESO=S1(=O)NCCCOCCOc2ncccc21
InChIInChI=1S/C10H14N2O4S/c13-17(14)9-3-1-4-11-10(9)16-8-7-15-6-2-5-12-17/h1,3-4,12H,2,5-8H2
InChIKeyJWSWWOVBGCARRC-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.16
Rot. Bonds

About 7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene 2,2-dioxide

7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene 2,2-dioxide (PubChem CID 146412927) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene 2,2-dioxide.

Molecular Properties

Compound Name7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene 2,2-dioxide
PubChem CID146412927
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene 2,2-dioxide
SMILESO=S1(=O)NCCCOCCOc2ncccc21
InChIInChI=1S/C10H14N2O4S/c13-17(14)9-3-1-4-11-10(9)16-8-7-15-6-2-5-12-17/h1,3-4,12H,2,5-8H2
InChIKeyJWSWWOVBGCARRC-UHFFFAOYSA-N
XLogP0.16
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene 2,2-dioxide?
The IUPAC name of 7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene 2,2-dioxide (CID 146412927) is 7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene 2,2-dioxide.
What is the SMILES notation for 7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene 2,2-dioxide?
The canonical SMILES for 7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene 2,2-dioxide is O=S1(=O)NCCCOCCOc2ncccc21.
What is the InChIKey of 7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene 2,2-dioxide?
The InChIKey is JWSWWOVBGCARRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c13-17(14)9-3-1-4-11-10(9)16-8-7-15-6-2-5-12-17/h1,3-4,12H,2,5-8H2.
What are the key properties of 7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene 2,2-dioxide?
7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene 2,2-dioxide has a molecular weight of 258.30 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene 2,2-dioxide is sourced from PubChem (CID 146412927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).