Chemical ID: 5308771

c1cc(sc1)C(=O)CC(c2ccc(cc2Cl)Cl)C(C#N)C#N
Chemical ID:
5308771
Name [?]:
2-[1-(2,4-dichlorophenyl)-3-oxo-3-(2-thienyl)propyl]propanedinitrile
SMILES [?]:
c1cc(sc1)C(=O)CC(c2ccc(cc2Cl)Cl)C(C#N)C#N
InChi [?]:
InChI=1/C16H10Cl2N2OS/c17-11-3-4-12(14(18)6-11)13(10(8-19)9-20)7-15(21)16-2-1-5-22-16/h1-6,10,13H,7H2
InChi Info:
AuxInfo=1/0/N:1,2,12,11,5,14,8,19,21,18,13,10,9,15,6,3,17,16,20,22,7,4/E:(8,9)(19,20)/rA:22cCCCSCCOCCCCCCCCClClCCNCN/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s15;s13;s9;s18;t19;s18;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H10Cl2N2OS
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:9.83807
Area:538.114
Solvation:-3.61478
Coulombic:-13.9711
Bond Count [?]
All:23
Single:15
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:349.235
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.2
LogP (Chemaxon):4.01

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