Chemical ID: 5839141

c1ccc(cc1)Cn2c(=O)ccs2
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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