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Chemical ID: 5839141
Chemical ID:
5839141
Name [?]:
2-benzylisothiazol-3-one
SMILES [?]:
c1ccc(cc1)Cn2c(=O)ccs2
InChi [?]:
InChI=1/C10H9NOS/c12-10-6-7-13-11(10)8-9-4-2-1-3-5-9/h1-7H,8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,11,12,7,4,9,8,10,13/E:(2,3)(4,5)/rA:13nCCCCCCCNCOCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;d11;s8s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9NOS |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.9008 |
Area: | 348.31 |
Solvation: | -1.80694 |
Coulombic: | -16.0574 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 191.251 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.19 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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