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Chemical ID: 6478393
Chemical ID:
6478393
Name [?]:
N-[4-(cyanomethylsulfanyl)phenyl]acetamide
SMILES [?]:
CC(=O)Nc1ccc(cc1)SCC#N
InChi [?]:
InChI=1/C10H10N2OS/c1-8(13)12-9-2-4-10(5-3-9)14-7-6-11/h2-5H,7H2,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,6,10,7,9,13,12,2,5,8,14,4,3,11/E:(2,3)(4,5)/rA:14nCCONCCCCCCSCCN/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;t13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10N2OS |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.01124 |
Area: | 398.081 |
Solvation: | -2.94079 |
Coulombic: | -21.9843 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 206.265 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.25 |
LogP (Chemaxon): | 1.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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