Chemical ID: 3999531

CC1CCNc2ccccc2S1
Chemical ID:
3999531
Name [?]:
5-methyl-6-thia-2-azabicyclo[5.4.0]undeca-8,10,12-triene
SMILES [?]:
CC1CCNc2ccccc2S1
InChi [?]:
InChI=1/C10H13NS/c1-8-6-7-11-9-4-2-3-5-10(9)12-8/h2-5,8,11H,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,8,9,7,10,3,4,2,6,11,5,12/rA:12cCCCCNCCCCCCS/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s2s11;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H13NS
All Atoms:12
Heavy Atoms:12
Chiral Atoms:1
ZAP Information [?]
Total:7.35311
Area:330.012
Solvation:-0.89719
Coulombic:-13.949
Bond Count [?]
All:13
Single:10
Double:3
Rotors:0
Chiral:0
Rigid Segments:1
Chemical Properties
Molecular Weight:179.283
H-Bond Donors:1
H-Bond Acceptors:1
XLogP:2.79
LogP (Chemaxon):2.35

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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