2,10-dimethyl-2λ6-thia-3,9-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 2-oxide

C9H12N2OS — CID 167144867

IUPAC2,10-dimethyl-2λ6-thia-3,9-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 2-oxide
SMILESCc1nccc2c1S(C)(=O)=NCC2
InChIInChI=1S/C9H12N2OS/c1-7-9-8(3-5-10-7)4-6-11-13(9,2)12/h3,5H,4,6H2,1-2H3
InChIKeySPJZNBGYNZQMOT-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.40
Rot. Bonds

About 2,10-dimethyl-2λ6-thia-3,9-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 2-oxide

2,10-dimethyl-2λ6-thia-3,9-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 2-oxide (PubChem CID 167144867) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 2,10-dimethyl-2λ6-thia-3,9-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 2-oxide.

Molecular Properties

Compound Name2,10-dimethyl-2λ6-thia-3,9-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 2-oxide
PubChem CID167144867
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name2,10-dimethyl-2λ6-thia-3,9-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 2-oxide
SMILESCc1nccc2c1S(C)(=O)=NCC2
InChIInChI=1S/C9H12N2OS/c1-7-9-8(3-5-10-7)4-6-11-13(9,2)12/h3,5H,4,6H2,1-2H3
InChIKeySPJZNBGYNZQMOT-UHFFFAOYSA-N
XLogP1.40
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,10-dimethyl-2λ6-thia-3,9-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 2-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,10-dimethyl-2λ6-thia-3,9-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 2-oxide?
The IUPAC name of 2,10-dimethyl-2λ6-thia-3,9-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 2-oxide (CID 167144867) is 2,10-dimethyl-2λ6-thia-3,9-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 2-oxide.
What is the SMILES notation for 2,10-dimethyl-2λ6-thia-3,9-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 2-oxide?
The canonical SMILES for 2,10-dimethyl-2λ6-thia-3,9-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 2-oxide is Cc1nccc2c1S(C)(=O)=NCC2.
What is the InChIKey of 2,10-dimethyl-2λ6-thia-3,9-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 2-oxide?
The InChIKey is SPJZNBGYNZQMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-7-9-8(3-5-10-7)4-6-11-13(9,2)12/h3,5H,4,6H2,1-2H3.
What are the key properties of 2,10-dimethyl-2λ6-thia-3,9-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 2-oxide?
2,10-dimethyl-2λ6-thia-3,9-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 2-oxide has a molecular weight of 196.27 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-dimethyl-2λ6-thia-3,9-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 2-oxide is sourced from PubChem (CID 167144867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).