11-methyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one

C10H10N2OS — CID 102406327

IUPAC11-methyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one
SMILESCc1cn2c(=O)c3c(nc2s1)CCC3
InChIInChI=1S/C10H10N2OS/c1-6-5-12-9(13)7-3-2-4-8(7)11-10(12)14-6/h5H,2-4H2,1H3
InChIKeyQZDFEJUSSKIQKT-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.55
Rot. Bonds

About 11-methyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one

11-methyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one (PubChem CID 102406327) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 11-methyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one.

Molecular Properties

Compound Name11-methyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one
PubChem CID102406327
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name11-methyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one
SMILESCc1cn2c(=O)c3c(nc2s1)CCC3
InChIInChI=1S/C10H10N2OS/c1-6-5-12-9(13)7-3-2-4-8(7)11-10(12)14-6/h5H,2-4H2,1H3
InChIKeyQZDFEJUSSKIQKT-UHFFFAOYSA-N
XLogP1.55
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one?
The IUPAC name of 11-methyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one (CID 102406327) is 11-methyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one.
What is the SMILES notation for 11-methyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one?
The canonical SMILES for 11-methyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one is Cc1cn2c(=O)c3c(nc2s1)CCC3.
What is the InChIKey of 11-methyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one?
The InChIKey is QZDFEJUSSKIQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-6-5-12-9(13)7-3-2-4-8(7)11-10(12)14-6/h5H,2-4H2,1H3.
What are the key properties of 11-methyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one?
11-methyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one has a molecular weight of 206.27 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one is sourced from PubChem (CID 102406327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).