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Chemical ID: 7196169
Chemical ID:
7196169
Name [?]:
1-(5-benzyl-2-thienyl)ethanone
SMILES [?]:
CC(=O)c1ccc(s1)Cc2ccccc2
InChi [?]:
InChI=1/C13H12OS/c1-10(14)13-8-7-12(15-13)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,11,15,6,5,9,2,10,7,4,3,8/E:(3,4)(5,6)/rA:15nCCOCCCCSCCCCCCC/rB:s1;d2;s2;d4;s5;d6;s4s7;s7;s9;s10;d11;s12;d13;d10s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12OS |
All Atoms: | 27 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.2166 |
Area: | 401.623 |
Solvation: | -1.82397 |
Coulombic: | -10.2801 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 216.3 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.27 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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