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Chemical ID: 4988696
Chemical ID:
4988696
Name [?]:
3-ethyl-5-methyl-2-(2-methylsulfanylbut-1-enyl)benzothiazole
SMILES [?]:
CCC(=Cc1[n+](c2cc(ccc2s1)C)CC)SC
InChi [?]:
InChI=1/C15H20NS2/c1-5-12(17-4)10-15-16(6-2)13-9-11(3)7-8-14(13)18-15/h7-10H,5-6H2,1-4H3/q+1
InChi Info:
AuxInfo=1/0/N:1,16,14,18,2,15,10,11,8,4,9,3,7,12,5,6,17,13/CRV:16+1/rA:18nCCCCCN+CCCCCCSCCCSC/rB:s1;s2;w3;s4;d5;s6;s7;d8;s9;d10;d7s11;s5s12;s9;s6;s15;s3;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20NS2+ |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -14.5025 |
Area: | 459.101 |
Solvation: | -25.9801 |
Coulombic: | 15.4082 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 278.458 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.84 |
LogP (Chemaxon): | 0.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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