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Chemical ID: 6910747
Chemical ID:
6910747
Name [?]:
2-(4-phenylthiazol-2-yl)sulfanylacetonitrile
SMILES [?]:
c1ccc(cc1)c2csc(n2)SCC#N
InChi [?]:
InChI=1/C11H8N2S2/c12-6-7-14-11-13-10(8-15-11)9-4-2-1-3-5-9/h1-5,8H,7H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,14,13,8,4,7,10,15,11,12,9/E:(2,3)(4,5)/rA:15nCCCCCCCCSCNSCCN/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s10;s12;s13;t14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8N2S2 |
All Atoms: | 23 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.56462 |
Area: | 422.995 |
Solvation: | -2.01026 |
Coulombic: | -10.3281 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 232.327 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.46 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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