Chemical ID: 5249938

c1ccc2c(c1)C(=O)OCCS2
Chemical ID:
5249938
Name [?]:
5-oxa-2-thiabicyclo[5.4.0]undeca-8,10,12-trien-6-one
SMILES [?]:
c1ccc2c(c1)C(=O)OCCS2
InChi [?]:
InChI=1/C9H8O2S/c10-9-7-3-1-2-4-8(7)12-6-5-11-9/h1-4H,5-6H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,10,11,5,4,7,8,9,12/rA:12nCCCCCCCOOCCS/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s4s11;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H8O2S
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:5.98658
Area:319.615
Solvation:-2.00379
Coulombic:-21.0466
Bond Count [?]
All:13
Single:9
Double:4
Rotors:0
Chiral:0
Rigid Segments:1
Chemical Properties
Molecular Weight:180.225
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.43
LogP (Chemaxon):1.82

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Descriptor Annotations

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