5-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene-9-carbonitrile

C11H6N2S — CID 82398295

IUPAC5-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene-9-carbonitrile
SMILESN#Cc1cncc2c1Cc1sccc1-2
InChIInChI=1S/C11H6N2S/c12-4-7-5-13-6-10-8-1-2-14-11(8)3-9(7)10/h1-2,5-6H,3H2
InChIKeyWCYSRHOSRUSSQO-UHFFFAOYSA-N
MW198.25 g/mol
LogP2.59
Rot. Bonds

About 5-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene-9-carbonitrile

5-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene-9-carbonitrile (PubChem CID 82398295) has the molecular formula C11H6N2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 5-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene-9-carbonitrile.

Molecular Properties

Compound Name5-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene-9-carbonitrile
PubChem CID82398295
Molecular FormulaC11H6N2S
Molecular Weight198.25 g/mol
Exact Mass198.03
IUPAC Name5-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene-9-carbonitrile
SMILESN#Cc1cncc2c1Cc1sccc1-2
InChIInChI=1S/C11H6N2S/c12-4-7-5-13-6-10-8-1-2-14-11(8)3-9(7)10/h1-2,5-6H,3H2
InChIKeyWCYSRHOSRUSSQO-UHFFFAOYSA-N
XLogP2.59
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

thieno[2,3-c]pyridine-4-carbonitrile
CID 130119654
8-thia-4,11-diazatricyclo[7.2.1.02,7]dodeca-1(11),2(7),3,5,9-pentaene-6-carbonitrile
CID 171761461
2,3-dihydrothieno[3,2-c]pyridine-7-carbonitrile
CID 84651424
3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile
CID 82375950
4-phenylpyridine-3,5-dicarbonitrile
CID 66612265
2-methylthiophene-3-carbonitrile
CID 12565787
2-chlorothiophene-3-carbonitrile
CID 14710956
6-chlorothieno[2,3-b]pyridine-5-carbonitrile
CID 82400712
6-aminothieno[2,3-b]pyridine-5-carbonitrile
CID 23130750
2,5-dithiophen-2-ylbenzene-1,4-dicarbonitrile
CID 3632903
2-cyclopropylthiophene-3-carbonitrile
CID 163337728
N-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-amine
CID 58824893

Frequently Asked Questions

What is the IUPAC name of 5-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene-9-carbonitrile?
The IUPAC name of 5-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene-9-carbonitrile (CID 82398295) is 5-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene-9-carbonitrile.
What is the SMILES notation for 5-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene-9-carbonitrile?
The canonical SMILES for 5-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene-9-carbonitrile is N#Cc1cncc2c1Cc1sccc1-2.
What is the InChIKey of 5-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene-9-carbonitrile?
The InChIKey is WCYSRHOSRUSSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2S/c12-4-7-5-13-6-10-8-1-2-14-11(8)3-9(7)10/h1-2,5-6H,3H2.
What are the key properties of 5-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene-9-carbonitrile?
5-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene-9-carbonitrile has a molecular weight of 198.25 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene-9-carbonitrile is sourced from PubChem (CID 82398295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).