Chemical ID: 6666895

c1ccc2c(c1)CNC(=O)CS2
Chemical ID:
6666895
Name [?]:
2-thia-5-azabicyclo[5.4.0]undeca-8,10,12-trien-4-one
SMILES [?]:
c1ccc2c(c1)CNC(=O)CS2
InChi [?]:
InChI=1/C9H9NOS/c11-9-6-12-8-4-2-1-3-7(8)5-10-9/h1-4H,5-6H2,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,11,5,4,9,8,10,12/rA:12nCCCCCCCNCOCS/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s4s11;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H9NOS
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:6.35739
Area:320.272
Solvation:-1.6494
Coulombic:-22.449
Bond Count [?]
All:13
Single:9
Double:4
Rotors:0
Chiral:0
Rigid Segments:1
Chemical Properties
Molecular Weight:179.24
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:1.36
LogP (Chemaxon):1.03

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