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Showing structure for CHEM016988: Benzyl sulfide
10867 -OEChem-10091912063D 29 30 0 0 0 0 0 0 0999 V2000 0.0069 0.0000 0.0668 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 -0.0001 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 0.0000 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7035 -0.0001 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 0.0001 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 1.2079 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 -1.2080 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 -1.2081 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 1.2081 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5716 1.2080 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -1.2080 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5721 -1.2079 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 1.2079 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1946 0.0003 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1919 -0.0002 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2828 -0.8790 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2828 0.8788 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 0.8792 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -0.8792 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 2.1562 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -2.1548 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 -2.1565 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8481 2.1550 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0563 2.1486 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 -2.1486 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0572 -2.1483 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 2.1483 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1643 0.0004 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1616 -0.0003 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 12 2 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10867 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 8 10 7 5 9 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.46 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 0.37 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.37 4 -0.14 5 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 4 6 8 10 12 14 rings 6 5 7 9 11 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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_CONFORMER_ID> 00002A7300000001 > <PUBCHEM_MMFF94_ENERGY> 36.7332 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 13901903410607293911 10354089 29 18343582958570659360 11089746 13 12967126095404523686 12107183 9 17690280413102080763 12596602 18 18410856568235012601 13167823 11 18334574641986299986 13668630 136 14129062499583187848 13675066 3 18410855438653325670 14123238 8 18410574002331320405 1420 369 16877942732688184410 14252887 29 17603581911861362614 14341114 176 18411423903608745636 14528608 73 10592038064102336682 15188451 53 17894909685235887171 17834076 25 14908180849946033318 17844677 252 18335707126125674924 17870717 6 11241967062651175297 1813 80 16732708228969518214 18222031 100 15719112478379401551 19050596 39 18410855473050000188 200 152 13262394470975650773 20369508 70 13551473687690011494 20432913 95 17385725781107431451 204376 136 16774079570362913207 20645477 56 17132113545941994133 20871999 31 9007056859843627663 21065199 12 18410855430063390932 22289505 5 10663822971010000786 22646028 1 15719391737121111327 23402539 116 17967527978505734479 23402655 69 9943807802898105638 23559900 14 17489320663418589414 23590187 198 17749108889635896979 26918003 58 18410571777580511064 29717793 49 12396291539763147898 314173 85 16732982015991607685 351380 3 15719111357366335993 42 15 18260831488032764534 4214541 1 18409166593373073181 465052 167 14201407070624966704 49783359 22 18186517717852349091 4990 188 8790888497272459020 5104073 3 18410855460128162592 5374978 207 18202283589444996848 542803 24 17275386507968373130 5924683 9 18271240642550741495 77779 3 18410856563940031645 960060 61 10087643723700170416 > <PUBCHEM_SHAPE_MULTIPOLES> 312.54 13.8 1.39 0.97 0.04 0 -0.1 0 4.49 0 0.14 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 644.094 > <PUBCHEM_SHAPE_VOLUME> 179.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016988: Benzyl sulfide
