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Chemical ID: 6655951
Chemical ID:
6655951
Name [?]:
2-ethyl-3-methyl-benzothiazole
SMILES [?]:
CCc1[n+](c2ccccc2s1)C
InChi [?]:
InChI=1/C10H12NS/c1-3-10-11(2)8-6-4-5-7-9(8)12-10/h4-7H,3H2,1-2H3/q+1
InChi Info:
AuxInfo=1/0/N:1,12,2,7,8,6,9,5,10,3,4,11/CRV:11+1/rA:12nCCCN+CCCCCCSC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s3s10;s4;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12NS+ |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -17.9808 |
Area: | 334.978 |
Solvation: | -26.3552 |
Coulombic: | 17.1278 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 178.275 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.05 |
LogP (Chemaxon): | -0.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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