Chemical ID: 5245521

COC(=O)c1csccc1=O
Chemical ID:
5245521
Name [?]:
methyl 4-oxothiopyran-3-carboxylate
SMILES [?]:
COC(=O)c1csccc1=O
InChi [?]:
InChI=1/C7H6O3S/c1-10-7(9)5-4-11-3-2-6(5)8/h2-4H,1H3
InChi Info:
AuxInfo=1/0/N:1,9,8,6,5,10,3,11,4,2,7/rA:11nCOCOCCSCCCO/rB:s1;s2;d3;s3;d5;s6;s7;d8;s5s9;d10;/rC:;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C7H6O3S
All Atoms:11
Heavy Atoms:11
Chiral Atoms:0
ZAP Information [?]
Total:5.09076
Area:317.755
Solvation:-2.85312
Coulombic:-26.6708
Bond Count [?]
All:11
Single:7
Double:4
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:170.187
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:0.93
LogP (Chemaxon):0.81

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Experimental Annotations

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Descriptor Annotations

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