3,4-dimethyl-6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene

C13H13NS — CID 23557929

IUPAC3,4-dimethyl-6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene
SMILESCc1nc2cccc3c2c(c1C)SCC3
InChIInChI=1S/C13H13NS/c1-8-9(2)14-11-5-3-4-10-6-7-15-13(8)12(10)11/h3-5H,6-7H2,1-2H3
InChIKeyUWRPOECQAGDWRB-UHFFFAOYSA-N
MW215.32 g/mol
LogP3.50
Rot. Bonds

About 3,4-dimethyl-6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene

3,4-dimethyl-6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene (PubChem CID 23557929) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is 3,4-dimethyl-6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene.

Molecular Properties

Compound Name3,4-dimethyl-6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene
PubChem CID23557929
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name3,4-dimethyl-6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene
SMILESCc1nc2cccc3c2c(c1C)SCC3
InChIInChI=1S/C13H13NS/c1-8-9(2)14-11-5-3-4-10-6-7-15-13(8)12(10)11/h3-5H,6-7H2,1-2H3
InChIKeyUWRPOECQAGDWRB-UHFFFAOYSA-N
XLogP3.50
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene?
The IUPAC name of 3,4-dimethyl-6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene (CID 23557929) is 3,4-dimethyl-6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene.
What is the SMILES notation for 3,4-dimethyl-6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene?
The canonical SMILES for 3,4-dimethyl-6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene is Cc1nc2cccc3c2c(c1C)SCC3.
What is the InChIKey of 3,4-dimethyl-6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene?
The InChIKey is UWRPOECQAGDWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c1-8-9(2)14-11-5-3-4-10-6-7-15-13(8)12(10)11/h3-5H,6-7H2,1-2H3.
What are the key properties of 3,4-dimethyl-6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene?
3,4-dimethyl-6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene has a molecular weight of 215.32 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene is sourced from PubChem (CID 23557929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).