8-thia-14-azatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene

C12H7NS — CID 138657720

IUPAC8-thia-14-azatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene
SMILESC1=CC=c2sc3ccccc3c2=NC=1
InChIInChI=1S/C12H7NS/c1-2-6-10-9(5-1)12-11(14-10)7-3-4-8-13-12/h1-3,5-8H
InChIKeyDZVFUGYMTSUJSS-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.98
Rot. Bonds

About 8-thia-14-azatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene

8-thia-14-azatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene (PubChem CID 138657720) has the molecular formula C12H7NS and a molecular weight of 197.26 g/mol. Its IUPAC name is 8-thia-14-azatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene.

Molecular Properties

Compound Name8-thia-14-azatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene
PubChem CID138657720
Molecular FormulaC12H7NS
Molecular Weight197.26 g/mol
Exact Mass197.03
IUPAC Name8-thia-14-azatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene
SMILESC1=CC=c2sc3ccccc3c2=NC=1
InChIInChI=1S/C12H7NS/c1-2-6-10-9(5-1)12-11(14-10)7-3-4-8-13-12/h1-3,5-8H
InChIKeyDZVFUGYMTSUJSS-UHFFFAOYSA-N
XLogP1.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-thia-14-azatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene?
The IUPAC name of 8-thia-14-azatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene (CID 138657720) is 8-thia-14-azatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene.
What is the SMILES notation for 8-thia-14-azatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene?
The canonical SMILES for 8-thia-14-azatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene is C1=CC=c2sc3ccccc3c2=NC=1.
What is the InChIKey of 8-thia-14-azatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene?
The InChIKey is DZVFUGYMTSUJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NS/c1-2-6-10-9(5-1)12-11(14-10)7-3-4-8-13-12/h1-3,5-8H.
What are the key properties of 8-thia-14-azatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene?
8-thia-14-azatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene has a molecular weight of 197.26 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thia-14-azatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene is sourced from PubChem (CID 138657720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).