Ketcher 07051610082D 1   1.00000     0.00000     0

 14 13  0     0  0            999 V2000
   11.4608   -5.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6024   -4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241   -4.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139   -3.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1892   -5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4871   -3.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0594   -4.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7946   -4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245   -5.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6646   -4.3314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3489   -3.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2254   -3.3278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0806   -3.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2370   -2.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  7  1  0     0  0
  7  9  1  0     0  0
  8  9  2  0     0  0
  8 10  2  0     0  0
  6 11  1  0     0  0
 11 12  1  0     0  0
 13 12  1  0     0  0
 14 12  2  0     0  0
M  END
> <ID>
CHEBI:91152

> <NAME>
8-(methylsulfinyl)octyl isothiocyanate

> <DEFINITION>
A member of the class of isothiocyanates that is octyl isothiocyanate in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group.

> <STAR>
3

> <SYNONYM>
hirsutin; 8-methylsulfinyloctyl isothiocyanate; 8-MeSO-octyl-NCS

> <IUPAC_NAME>
1-isothiocyanato-8-(methylsulfinyl)octane

> <FORMULA>
C10H19NOS2

> <MASS>
233.397

> <MONOISOTOPIC_MASS>
233.09081

> <CHARGE>
0

> <SMILES>
C(CCCCS(C)=O)CCCN=C=S

> <INCHI>
InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3

> <INCHIKEY>
BCRXKWOQVFKZAG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
31456-68-5

> <REAXYS_REGISTRY_NUMBER>
1708483

> <PUBMED_CITATION>
10404541; 11062158; 21418358; 24253962; 24254774; 25457500

$$$$