46173192
  DSViewer          3D                             0

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.9227   -0.0556   -0.0005 S   0  0  0  0  0  0  0  0  0  1
   10.6154   -1.4225   -0.0013 O   0  5  0  0  0  0  0  0  0  2
    9.3790   -0.7810    0.0014 N   0  3  0  0  0  0  0  0  0  3
    5.1644   -0.1710   -0.0003 C   0  0  0  0  0  0  0  0  0  4
    3.6930    0.8452    0.0010 C   0  0  0  0  0  0  0  0  0  5
    6.7963    0.5543    0.0009 C   0  0  0  0  0  0  0  0  0  6
    0.3063    0.9558    0.0010 C   0  0  0  0  0  0  0  0  0  7
    8.3261   -0.2439   -0.0016 C   0  0  0  0  0  0  0  0  0  8
    5.1059   -0.7986    0.8889 H   0  0  0  0  0  0  0  0  0  9
    5.1060   -0.7961   -0.8914 H   0  0  0  0  0  0  0  0  0 10
    3.7352    1.4742   -0.8882 H   0  0  0  0  0  0  0  0  0 11
    3.7350    1.4716    0.8921 H   0  0  0  0  0  0  0  0  0 12
    6.8157    1.1853   -0.8877 H   0  0  0  0  0  0  0  0  0 13
    6.8163    1.1809    0.8925 H   0  0  0  0  0  0  0  0  0 14
   -0.5471    0.2778   -0.0001 H   0  0  0  0  0  0  0  0  0 15
    0.2704    1.5857   -0.8879 H   0  0  0  0  0  0  0  0  0 16
    0.2703    1.5829    0.8918 H   0  0  0  0  0  0  0  0  0 17
  1  5  1  0  0  0
  1  7  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  9  1  0  0  0
  4 10  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6  8  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
M  CHG  2   2  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
46173192

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
102

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQEAAAACACFQACCAAAQAAgQBAAAAAAAAAAAABAAAAAAAAAAgAAgAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methylsulfanylbutanenitrile oxide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(methylthio)butanenitrile oxide

> <PUBCHEM_IUPAC_NAME>
4-methylsulfanylbutanenitrile oxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methylsulfanylbutanenitrile oxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(methylthio)butyronitrile oxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9NOS/c1-8-5-3-2-4-6-7/h2-3,5H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GFYBDDDYHVWODP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
131.04

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
131.196

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

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

> <PUBCHEM_CACTVS_TPSA>
56

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.04

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$
