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Chemical ID: 6636768
Chemical ID:
6636768
Name [?]:
2-sec-butylsulfanylbenzothiazole
SMILES [?]:
CCC(C)Sc1nc2ccccc2s1
InChi [?]:
InChI=1/C11H13NS2/c1-3-8(2)13-11-12-9-6-4-5-7-10(9)14-11/h4-8H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,10,11,9,12,3,8,13,6,7,5,14/rA:14cCCCCSCNCCCCCCS/rB:s1;s2;s3;s3;s5;d6;s7;s8;d9;s10;d11;d8s12;s6s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13NS2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.22822 |
Area: | 395.514 |
Solvation: | -0.659627 |
Coulombic: | -9.5876 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 223.36 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.32 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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