7-chloro-2-ethenyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

C13H12ClNS — CID 14836295

IUPAC7-chloro-2-ethenyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESC=Cc1sc2ccc(Cl)c3c2c1CNCC3
InChIInChI=1S/C13H12ClNS/c1-2-11-9-7-15-6-5-8-10(14)3-4-12(16-11)13(8)9/h2-4,15H,1,5-7H2
InChIKeyOKKBRPHTLTUATC-UHFFFAOYSA-N
MW249.77 g/mol
LogP3.84
Rot. Bonds1

About 7-chloro-2-ethenyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

7-chloro-2-ethenyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (PubChem CID 14836295) has the molecular formula C13H12ClNS and a molecular weight of 249.77 g/mol. Its IUPAC name is 7-chloro-2-ethenyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.

Molecular Properties

Compound Name7-chloro-2-ethenyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
PubChem CID14836295
Molecular FormulaC13H12ClNS
Molecular Weight249.77 g/mol
Exact Mass249.04
IUPAC Name7-chloro-2-ethenyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESC=Cc1sc2ccc(Cl)c3c2c1CNCC3
InChIInChI=1S/C13H12ClNS/c1-2-11-9-7-15-6-5-8-10(14)3-4-12(16-11)13(8)9/h2-4,15H,1,5-7H2
InChIKeyOKKBRPHTLTUATC-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.77
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-ethenyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The IUPAC name of 7-chloro-2-ethenyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (CID 14836295) is 7-chloro-2-ethenyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.
What is the SMILES notation for 7-chloro-2-ethenyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The canonical SMILES for 7-chloro-2-ethenyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is C=Cc1sc2ccc(Cl)c3c2c1CNCC3.
What is the InChIKey of 7-chloro-2-ethenyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The InChIKey is OKKBRPHTLTUATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNS/c1-2-11-9-7-15-6-5-8-10(14)3-4-12(16-11)13(8)9/h2-4,15H,1,5-7H2.
What are the key properties of 7-chloro-2-ethenyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
7-chloro-2-ethenyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene has a molecular weight of 249.77 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-ethenyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is sourced from PubChem (CID 14836295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).