Chemical ID: 4691832

c1ccc(cc1)C(=O)c2ccc(s2)CC#N
Chemical ID:
4691832
Name [?]:
2-(5-benzoyl-2-thienyl)acetonitrile
SMILES [?]:
c1ccc(cc1)C(=O)c2ccc(s2)CC#N
InChi [?]:
InChI=1/C13H9NOS/c14-9-8-11-6-7-12(16-11)13(15)10-4-2-1-3-5-10/h1-7H,8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,11,10,14,15,4,12,9,7,16,8,13/E:(2,3)(4,5)/rA:16nCCCCCCCOCCCCSCCN/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;d9;s10;d11;s9s12;s12;s14;t15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H9NOS
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:8.10163
Area:415.954
Solvation:-2.29721
Coulombic:-13.4818
Bond Count [?]
All:17
Single:10
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:227.283
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.76
LogP (Chemaxon):2.4

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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