12-methyl-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-trien-5-one

C11H12N2OS — CID 10059324

IUPAC12-methyl-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-trien-5-one
SMILESCc1cc2c(s1)CCCC1C(=O)NN=C21
InChIInChI=1S/C11H12N2OS/c1-6-5-8-9(15-6)4-2-3-7-10(8)12-13-11(7)14/h5,7H,2-4H2,1H3,(H,13,14)
InChIKeyKXQWEPYFLMKRIK-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.84
Rot. Bonds

About 12-methyl-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-trien-5-one

12-methyl-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-trien-5-one (PubChem CID 10059324) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 12-methyl-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-trien-5-one.

Molecular Properties

Compound Name12-methyl-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-trien-5-one
PubChem CID10059324
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name12-methyl-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-trien-5-one
SMILESCc1cc2c(s1)CCCC1C(=O)NN=C21
InChIInChI=1S/C11H12N2OS/c1-6-5-8-9(15-6)4-2-3-7-10(8)12-13-11(7)14/h5,7H,2-4H2,1H3,(H,13,14)
InChIKeyKXQWEPYFLMKRIK-UHFFFAOYSA-N
XLogP1.84
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 12-methyl-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-trien-5-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-trien-5-one?
The IUPAC name of 12-methyl-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-trien-5-one (CID 10059324) is 12-methyl-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-trien-5-one.
What is the SMILES notation for 12-methyl-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-trien-5-one?
The canonical SMILES for 12-methyl-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-trien-5-one is Cc1cc2c(s1)CCCC1C(=O)NN=C21.
What is the InChIKey of 12-methyl-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-trien-5-one?
The InChIKey is KXQWEPYFLMKRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-6-5-8-9(15-6)4-2-3-7-10(8)12-13-11(7)14/h5,7H,2-4H2,1H3,(H,13,14).
What are the key properties of 12-methyl-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-trien-5-one?
12-methyl-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-trien-5-one has a molecular weight of 220.30 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-11-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2,12-trien-5-one is sourced from PubChem (CID 10059324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).