8,9-dimethoxy-2,4-dimethyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide

C11H14N2O3S — CID 88809250

IUPAC8,9-dimethoxy-2,4-dimethyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
SMILESCOc1cc2c(cc1OC)S(C)(=O)=NC(C)=N2
InChIInChI=1S/C11H14N2O3S/c1-7-12-8-5-9(15-2)10(16-3)6-11(8)17(4,14)13-7/h5-6H,1-4H3
InChIKeyOVWOPBKUYYEYKE-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.22
Rot. Bonds2

About 8,9-dimethoxy-2,4-dimethyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide

8,9-dimethoxy-2,4-dimethyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide (PubChem CID 88809250) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 8,9-dimethoxy-2,4-dimethyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide.

Molecular Properties

Compound Name8,9-dimethoxy-2,4-dimethyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
PubChem CID88809250
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name8,9-dimethoxy-2,4-dimethyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
SMILESCOc1cc2c(cc1OC)S(C)(=O)=NC(C)=N2
InChIInChI=1S/C11H14N2O3S/c1-7-12-8-5-9(15-2)10(16-3)6-11(8)17(4,14)13-7/h5-6H,1-4H3
InChIKeyOVWOPBKUYYEYKE-UHFFFAOYSA-N
XLogP2.22
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-2,4-dimethyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The IUPAC name of 8,9-dimethoxy-2,4-dimethyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide (CID 88809250) is 8,9-dimethoxy-2,4-dimethyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide.
What is the SMILES notation for 8,9-dimethoxy-2,4-dimethyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The canonical SMILES for 8,9-dimethoxy-2,4-dimethyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide is COc1cc2c(cc1OC)S(C)(=O)=NC(C)=N2.
What is the InChIKey of 8,9-dimethoxy-2,4-dimethyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The InChIKey is OVWOPBKUYYEYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-7-12-8-5-9(15-2)10(16-3)6-11(8)17(4,14)13-7/h5-6H,1-4H3.
What are the key properties of 8,9-dimethoxy-2,4-dimethyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
8,9-dimethoxy-2,4-dimethyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide has a molecular weight of 254.31 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-2,4-dimethyl-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide is sourced from PubChem (CID 88809250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).