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Chemical ID: 4715823
Chemical ID:
4715823
Name [?]:
3-(4-chlorobenzoyl)-4,4-bis(methylsulfanyl)but-3-enenitrile
SMILES [?]:
CSC(=C(CC#N)C(=O)c1ccc(cc1)Cl)SC
InChi [?]:
InChI=1/C13H12ClNOS2/c1-17-13(18-2)11(7-8-15)12(16)9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,11,15,12,14,5,6,10,13,4,8,3,16,7,9,2,17/E:(1,2)(3,4)(5,6)(17,18)/rA:18nCSCCCCNCOCCCCCCClSC/rB:s1;s2;d3;s4;s5;t6;s4;d8;s8;s10;d11;s12;d13;d10s14;s13;s3;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12ClNOS2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.15399 |
Area: | 486.811 |
Solvation: | -3.01628 |
Coulombic: | -12.3851 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 297.825 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.43 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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