Chemical ID: 4172101

CC(=O)CC(=O)Nc1ccc(cc1)SC
Chemical ID:
4172101
Name [?]:
N-(4-methylsulfanylphenyl)-3-oxo-butanamide
SMILES [?]:
CC(=O)CC(=O)Nc1ccc(cc1)SC
InChi [?]:
InChI=1/C11H13NO2S/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,14)
InChi Info:
AuxInfo=1/1/N:1,15,9,13,10,12,4,2,8,11,5,7,3,6,14/E:(3,4)(5,6)/rA:15nCCOCCONCCCCCCSC/rB:s1;d2;s2;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s11;s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H13NO2S
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:5.54828
Area:408.763
Solvation:-4.6708
Coulombic:-24.2648
Bond Count [?]
All:15
Single:10
Double:5
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:223.292
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.49
LogP (Chemaxon):2.43

Name Annotations

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Descriptor Annotations

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