6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene

C12H11NS — CID 154304155

IUPAC6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene
SMILESc1ccc2c(c1)CCc1scnc1C2
InChIInChI=1S/C12H11NS/c1-2-4-10-7-11-12(14-8-13-11)6-5-9(10)3-1/h1-4,8H,5-7H2
InChIKeyHIDPVWFYNPKMGO-UHFFFAOYSA-N
MW201.29 g/mol
LogP2.83
Rot. Bonds

About 6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene

6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene (PubChem CID 154304155) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is 6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene.

Molecular Properties

Compound Name6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene
PubChem CID154304155
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene
SMILESc1ccc2c(c1)CCc1scnc1C2
InChIInChI=1S/C12H11NS/c1-2-4-10-7-11-12(14-8-13-11)6-5-9(10)3-1/h1-4,8H,5-7H2
InChIKeyHIDPVWFYNPKMGO-UHFFFAOYSA-N
XLogP2.83
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene?
The IUPAC name of 6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene (CID 154304155) is 6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene.
What is the SMILES notation for 6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene?
The canonical SMILES for 6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene is c1ccc2c(c1)CCc1scnc1C2.
What is the InChIKey of 6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene?
The InChIKey is HIDPVWFYNPKMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS/c1-2-4-10-7-11-12(14-8-13-11)6-5-9(10)3-1/h1-4,8H,5-7H2.
What are the key properties of 6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene?
6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene has a molecular weight of 201.29 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene is sourced from PubChem (CID 154304155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).