Chemical ID: 4715823

CSC(=C(CC#N)C(=O)c1ccc(cc1)Cl)SC
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

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