4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene

C10H13NS — CID 58266970

IUPAC4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene
SMILESCc1nc2c(s1)C1CCC2CC1
InChIInChI=1S/C10H13NS/c1-6-11-9-7-2-4-8(5-3-7)10(9)12-6/h7-8H,2-5H2,1H3
InChIKeyKQZMQMMNZYQOOV-UHFFFAOYSA-N
MW179.29 g/mol
LogP3.21
Rot. Bonds

About 4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene

4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene (PubChem CID 58266970) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene.

Molecular Properties

Compound Name4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene
PubChem CID58266970
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene
SMILESCc1nc2c(s1)C1CCC2CC1
InChIInChI=1S/C10H13NS/c1-6-11-9-7-2-4-8(5-3-7)10(9)12-6/h7-8H,2-5H2,1H3
InChIKeyKQZMQMMNZYQOOV-UHFFFAOYSA-N
XLogP3.21
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene?
The IUPAC name of 4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene (CID 58266970) is 4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene.
What is the SMILES notation for 4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene?
The canonical SMILES for 4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene is Cc1nc2c(s1)C1CCC2CC1.
What is the InChIKey of 4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene?
The InChIKey is KQZMQMMNZYQOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-6-11-9-7-2-4-8(5-3-7)10(9)12-6/h7-8H,2-5H2,1H3.
What are the key properties of 4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene?
4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene has a molecular weight of 179.29 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene is sourced from PubChem (CID 58266970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).