3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene

C12H9NS — CID 140563927

IUPAC3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene
SMILESC1=CC2=CCSC2=c2ncccc2=C1
InChIInChI=1S/C12H9NS/c1-3-9-5-2-7-13-11(9)12-10(4-1)6-8-14-12/h1-7H,8H2
InChIKeySLWZDPPADGIUJI-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.21
Rot. Bonds

About 3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene

3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene (PubChem CID 140563927) has the molecular formula C12H9NS and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene.

Molecular Properties

Compound Name3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene
PubChem CID140563927
Molecular FormulaC12H9NS
Molecular Weight199.28 g/mol
Exact Mass199.05
IUPAC Name3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene
SMILESC1=CC2=CCSC2=c2ncccc2=C1
InChIInChI=1S/C12H9NS/c1-3-9-5-2-7-13-11(9)12-10(4-1)6-8-14-12/h1-7H,8H2
InChIKeySLWZDPPADGIUJI-UHFFFAOYSA-N
XLogP1.21
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene with MolForge

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Related Compounds

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2H-thieno[2,3-d]azepine
CID 67205879
2H-thieno[2,3-f]indole
CID 67688592
2H-[1,3]thiazolo[4,5-i][1]benzazepine
CID 70272819
5,5-Dimethylthieno[2,3-d]azepine
CID 70311060
3H-thieno[3,4-b][1,5]benzodiazepine
CID 70528379
14-Thia-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,5,7,9,11(15)-hexaene
CID 70537485
6-Thia-11-azatricyclo[8.4.0.03,7]tetradeca-1,3,7,9,11,13-hexaene
CID 87987409
(2E)-3-methylidene-2-[(E)-2-methylsulfanylbut-2-enylidene]pyridine
CID 89470417
2H-thieno[3,2-i][1]benzazepine
CID 121416106

Frequently Asked Questions

What is the IUPAC name of 3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene?
The IUPAC name of 3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene (CID 140563927) is 3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene.
What is the SMILES notation for 3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene?
The canonical SMILES for 3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene is C1=CC2=CCSC2=c2ncccc2=C1.
What is the InChIKey of 3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene?
The InChIKey is SLWZDPPADGIUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS/c1-3-9-5-2-7-13-11(9)12-10(4-1)6-8-14-12/h1-7H,8H2.
What are the key properties of 3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene?
3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene has a molecular weight of 199.28 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1,5,7,9,11,13-hexaene is sourced from PubChem (CID 140563927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).