Chemical ID: 5208960

CC(C)C1(c2ccccc2Sc3c1cccc3)C(C#N)C#N
Chemical ID:
5208960
Name [?]:
2-(9-isopropylthioxanthen-9-yl)propanedinitrile
SMILES [?]:
CC(C)C1(c2ccccc2Sc3c1cccc3)C(C#N)C#N
InChi [?]:
InChI=1/C19H16N2S/c1-13(2)19(14(11-20)12-21)15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)19/h3-10,13-14H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,7,15,8,16,6,14,9,17,19,21,2,18,5,13,10,12,4,20,22,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(20,21)/rA:22cCCCCCCCCCCSCCCCCCCCNCN/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s4s12;d13;s14;d15;d12s16;s4;s18;t19;s18;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16N2S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.31853
Area:451.958
Solvation:-1.98042
Coulombic:-9.16972
Bond Count [?]
All:24
Single:16
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:304.41
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.24
LogP (Chemaxon):6.0

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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