Chemical ID: 7243928

c1ccc2c(c1)NCCCS2
Chemical ID:
7243928
Name [?]:
2-thia-6-azabicyclo[5.4.0]undeca-8,10,12-triene
SMILES [?]:
c1ccc2c(c1)NCCCS2
InChi [?]:
InChI=1/C9H11NS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5,10H,3,6-7H2
InChi Info:
AuxInfo=1/0/N:1,2,9,6,3,8,10,5,4,7,11/rA:11nCCCCCCNCCCS/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s4s10;/rC:;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H11NS
All Atoms:22
Heavy Atoms:11
Chiral Atoms:0
ZAP Information [?]
Total:6.78988
Area:308.641
Solvation:-0.926145
Coulombic:-13.5984
Bond Count [?]
All:12
Single:9
Double:3
Rotors:0
Chiral:0
Rigid Segments:1
Chemical Properties
Molecular Weight:165.256
H-Bond Donors:1
H-Bond Acceptors:1
XLogP:2.49
LogP (Chemaxon):2.04

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue