Chemical ID: 6852104

Cc1cc(ccc1Cl)OCCCC(=O)Nc2c(c3c(c(=S)s2)CCCC3)C#N
Chemical ID:
6852104
Name [?]:
4-(4-chloro-3-methyl-phenoxy)-N-(4-cyano-1-thioxo-5,6,7,8-tetrahydroisothiochromen-3-yl)-butanamide
SMILES [?]:
Cc1cc(ccc1Cl)OCCCC(=O)Nc2c(c3c(c(=S)s2)CCCC3)C#N
InChi [?]:
InChI=1/C21H21ClN2O2S2/c1-13-11-14(8-9-18(13)22)26-10-4-7-19(25)24-20-17(12-23)15-5-2-3-6-16(15)21(27)28-20/h8-9,11H,2-7,10H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,25,24,11,26,23,12,5,6,10,3,27,2,4,18,19,17,7,13,16,20,8,28,15,14,9,21,22/rA:28nCCCCCCCClOCCCCONCCCCCSSCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;s19;d20;s16s20;s19;s23;s24;s18s25;s17;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21ClN2O2S2
All Atoms:49
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.5283
Area:657.804
Solvation:-3.91677
Coulombic:-31.8205
Bond Count [?]
All:30
Single:22
Double:7
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:432.988
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.16
LogP (Chemaxon):5.78

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