Chemical ID: 5208958

CCC1(c2ccccc2Sc3c1cccc3)C(C#N)C#N
Chemical ID:
5208958
Name [?]:
2-(9-ethylthioxanthen-9-yl)propanedinitrile
SMILES [?]:
CCC1(c2ccccc2Sc3c1cccc3)C(C#N)C#N
InChi [?]:
InChI=1/C18H14N2S/c1-2-18(13(11-19)12-20)14-7-3-5-9-16(14)21-17-10-6-4-8-15(17)18/h3-10,13H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,6,14,7,15,5,13,8,16,18,20,17,4,12,9,11,3,19,21,10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)/rA:21cCCCCCCCCCSCCCCCCCCNCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s3s11;d12;s13;d14;d11s15;s3;s17;t18;s17;t20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14N2S
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:9.0614
Area:444.215
Solvation:-2.04397
Coulombic:-8.73183
Bond Count [?]
All:23
Single:15
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:290.383
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.73
LogP (Chemaxon):5.66

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Descriptor Annotations

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