5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene

C12H11NS — CID 91133896

IUPAC5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene
SMILESc1ccc2c(c1)CCCc1sncc1-2
InChIInChI=1S/C12H11NS/c1-2-6-10-9(4-1)5-3-7-12-11(10)8-13-14-12/h1-2,4,6,8H,3,5,7H2
InChIKeyZMSHJDVNIYCJFU-UHFFFAOYSA-N
MW201.29 g/mol
LogP3.30
Rot. Bonds

About 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene

5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene (PubChem CID 91133896) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene.

Molecular Properties

Compound Name5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene
PubChem CID91133896
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene
SMILESc1ccc2c(c1)CCCc1sncc1-2
InChIInChI=1S/C12H11NS/c1-2-6-10-9(4-1)5-3-7-12-11(10)8-13-14-12/h1-2,4,6,8H,3,5,7H2
InChIKeyZMSHJDVNIYCJFU-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene?
The IUPAC name of 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene (CID 91133896) is 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene.
What is the SMILES notation for 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene?
The canonical SMILES for 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene is c1ccc2c(c1)CCCc1sncc1-2.
What is the InChIKey of 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene?
The InChIKey is ZMSHJDVNIYCJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS/c1-2-6-10-9(4-1)5-3-7-12-11(10)8-13-14-12/h1-2,4,6,8H,3,5,7H2.
What are the key properties of 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene?
5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene has a molecular weight of 201.29 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene is sourced from PubChem (CID 91133896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).