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Chemical ID: 6679416
Chemical ID:
6679416
Name [?]:
1-(3-ethyl-5-methyl-benzothiazol-2-ylidene)butane-2-thione
SMILES [?]:
CCC(=S)C=C1N(c2cc(ccc2S1)C)CC
InChi [?]:
InChI=1/C14H17NS2/c1-4-11(16)9-14-15(5-2)12-8-10(3)6-7-13(12)17-14/h6-9H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,17,15,2,16,11,12,9,5,10,3,8,13,6,7,4,14/rA:17nCCCSCCNCCCCCCSCCC/rB:s1;s2;d3;s3;w5;s6;s7;s8;d9;s10;d11;d8s12;s6s13;s10;s7;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17NS2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0041 |
Area: | 437.402 |
Solvation: | -0.930956 |
Coulombic: | -9.00859 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 263.424 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.95 |
LogP (Chemaxon): | 5.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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