Ketcher 07072210402D 1   1.00000     0.00000     0

  8  7  0     0  0            999 V2000
    8.4662   -8.7981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9303   -8.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002   -7.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1982   -8.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3322   -8.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0642   -8.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002   -8.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342   -8.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0     0  0
  1  7  1  0     0  0
  2  6  1  0     0  0
  3  7  2  0     0  0
  4  5  1  0     0  0
  4  6  1  0     0  0
  7  8  1  0     0  0
M  END
> <ID>
CHEBI:192554

> <NAME>
S-(3-hydroxypropyl)-thioacetate

> <DEFINITION>
A thioester that is ethanethioic S-acid in which the thiol group is substituted by a (3-hydroxypropyl)sulfanediyl group.

> <STAR>
3

> <SYNONYM>
thioacetic acid S-(3-hydroxypropyl) ester; ethanethioic acid S-(3-hydroxypropyl) ester; 1-[(3-hydroxypropyl)sulfanyl]ethanone; 1-[(3-hydroxypropyl)sulfanyl]ethan-1-one

> <IUPAC_NAME>
S-(3-hydroxypropyl) ethanethioate

> <FORMULA>
C5H10O2S

> <MASS>
134.190

> <MONOISOTOPIC_MASS>
134.04015

> <CHARGE>
0

> <SMILES>
CC(=O)SCCCO

> <INCHI>
InChI=1S/C5H10O2S/c1-5(7)8-4-2-3-6/h6H,2-4H2,1H3

> <INCHIKEY>
ADIJNQVLNHDJIF-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
115051-66-6

> <PUBMED_CITATION>
26212782; 33276447

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