46173134
  DSViewer          3D                             0

 20 19  0  0  0  0  0  0  0  0999 V2000
    9.4617    1.1826   -0.0006 S   0  0  0  0  0  0  0  0  0  1
   -1.0284   -1.2049   -0.0014 O   0  5  0  0  0  0  0  0  0  2
    0.2319   -0.5843    0.0026 N   0  3  0  0  0  0  0  0  0  3
    6.1335    0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  4
    4.5559    0.0051    0.0009 C   0  0  0  0  0  0  0  0  0  5
    7.7403    0.1688    0.0005 C   0  0  0  0  0  0  0  0  0  6
    2.8696    0.7352    0.0010 C   0  0  0  0  0  0  0  0  0  7
    1.2909   -0.0501   -0.0026 C   0  0  0  0  0  0  0  0  0  8
   11.1107    0.2150    0.0001 C   0  0  0  0  0  0  0  0  0  9
    6.1064    1.6118   -0.8906 H   0  0  0  0  0  0  0  0  0 10
    6.1065    1.6132    0.8897 H   0  0  0  0  0  0  0  0  0 11
    4.6018   -0.6227   -0.8890 H   0  0  0  0  0  0  0  0  0 12
    4.6022   -0.6219    0.8913 H   0  0  0  0  0  0  0  0  0 13
    7.7599   -0.4608   -0.8890 H   0  0  0  0  0  0  0  0  0 14
    7.7602   -0.4592    0.8912 H   0  0  0  0  0  0  0  0  0 15
    2.8520    1.3619    0.8927 H   0  0  0  0  0  0  0  0  0 16
    2.8538    1.3663   -0.8876 H   0  0  0  0  0  0  0  0  0 17
   11.9445    0.9169   -0.0006 H   0  0  0  0  0  0  0  0  0 18
   11.1644   -0.4130   -0.8892 H   0  0  0  0  0  0  0  0  0 19
   11.1646   -0.4115    0.8905 H   0  0  0  0  0  0  0  0  0 20
  1  6  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  3  8  3  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  5  7  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
M  CHG  2   2  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
46173134

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
113

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQEAAAACACFQACCAAAQAAgQBAAAAAAAAAAAABAAAAAAAAAAgAIgAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methylsulfanylpentanenitrile oxide

> <PUBCHEM_IUPAC_CAS_NAME>
5-(methylthio)pentanenitrile oxide

> <PUBCHEM_IUPAC_NAME>
5-methylsulfanylpentanenitrile oxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methylsulfanylpentanenitrile oxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(methylthio)valeronitrile oxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11NOS/c1-9-6-4-2-3-5-7-8/h2-4,6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OEYSMCOBLWKLRI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
145.056

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
145.223

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCCCC#[N+][O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSCCCCC#[N+][O-]

> <PUBCHEM_CACTVS_TPSA>
56

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
145.056

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
