5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one

C9H8N2O2S — CID 14327978

IUPAC5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one
SMILESCc1cc2nc3n(c(=O)c2s1)CCO3
InChIInChI=1S/C9H8N2O2S/c1-5-4-6-7(14-5)8(12)11-2-3-13-9(11)10-6/h4H,2-3H2,1H3
InChIKeyHQHNBIXZYOBPOH-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.16
Rot. Bonds

About 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one

5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one (PubChem CID 14327978) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one
PubChem CID14327978
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one
SMILESCc1cc2nc3n(c(=O)c2s1)CCO3
InChIInChI=1S/C9H8N2O2S/c1-5-4-6-7(14-5)8(12)11-2-3-13-9(11)10-6/h4H,2-3H2,1H3
InChIKeyHQHNBIXZYOBPOH-UHFFFAOYSA-N
XLogP1.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
The IUPAC name of 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one (CID 14327978) is 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one.
What is the SMILES notation for 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
The canonical SMILES for 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one is Cc1cc2nc3n(c(=O)c2s1)CCO3.
What is the InChIKey of 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
The InChIKey is HQHNBIXZYOBPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-5-4-6-7(14-5)8(12)11-2-3-13-9(11)10-6/h4H,2-3H2,1H3.
What are the key properties of 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one has a molecular weight of 208.24 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one is sourced from PubChem (CID 14327978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).