Ketcher 08171513342D 1   1.00000     0.00000     0

  7  7  0     0  0            999 V2000
   10.7070  -17.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0160  -16.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0160  -16.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3251  -17.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160  -18.0251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2762  -17.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6038  -15.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0     0  0
  5  4  1  0     0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  6  1  0     0  0
  3  7  2  0     0  0
M  END
> <ID>
CHEBI:87506

> <NAME>
2-methylthiolan-3-one

> <DEFINITION>
A member of the class of tetrahydrothiophenes that is thiolane substituted by a methyl group at position 2 and an oxo group at position 3 respectively.

> <STAR>
3

> <SYNONYM>
2-methyltetrahydrothiophen-3-one

> <IUPAC_NAME>
2-methylthiolan-3-one

> <FORMULA>
C5H8OS

> <MASS>
116.18100

> <MONOISOTOPIC_MASS>
116.02959

> <CHARGE>
0

> <SMILES>
CC1SCCC1=O

> <INCHI>
InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3

> <INCHIKEY>
YMZZPMVKABUEBL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
74015-70-6

> <REAXYS_REGISTRY_NUMBER>
106443

> <CHEMIDPLUS>
74015-70-6

> <NIST_CHEMISTRY_WEBBOOK>
74015-70-6

> <PUBMED_CITATION>
20680979; 26230142

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