Chemical ID: 5839145

Cn1c(=O)c(c(s1)Cl)C#N
Chemical ID:
5839145
Name [?]:
5-chloro-2-methyl-3-oxo-isothiazole-4-carbonitrile
SMILES [?]:
Cn1c(=O)c(c(s1)Cl)C#N
InChi [?]:
InChI=1/C5H3ClN2OS/c1-8-5(9)3(2-7)4(6)10-8/h1H3
InChi Info:
AuxInfo=1/0/N:1,9,5,6,3,8,10,2,4,7/rA:10nCNCOCCSClCN/rB:s1;s2;d3;s3;d5;s2s6;s6;s5;t9;/rC:;;;;;;;;;;

Chemical Details

Atom Count
Formula:C5H3ClN2OS
All Atoms:10
Heavy Atoms:10
Chiral Atoms:0
ZAP Information [?]
Total:6.25268
Area:320.959
Solvation:-1.77128
Coulombic:-16.9439
Bond Count [?]
All:10
Single:7
Double:2
Rotors:0
Chiral:0
Rigid Segments:1
Chemical Properties
Molecular Weight:174.609
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:0.37
LogP (Chemaxon):0.72

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Experimental Annotations

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Descriptor Annotations

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