C12H10IKO3S128 — CID 160874127
potassium;7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione;iodo-bis(sulfanylidene)-sulfidosulfanylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane (PubChem CID 160874127) has the molecular formula C12H10IKO3S128 and a molecular weight of 4472.79 g/mol. Its IUPAC name is potassium;7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione;iodo-bis(sulfanylidene)-sulfidosulfanylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane.
| Compound Name | potassium;7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione;iodo-bis(sulfanylidene)-sulfidosulfanylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane |
|---|---|
| PubChem CID | 160874127 |
| Molecular Formula | C12H10IKO3S128 |
| Molecular Weight | 4472.79 g/mol |
| Exact Mass | 4460.36 |
| IUPAC Name | potassium;7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione;iodo-bis(sulfanylidene)-sulfidosulfanylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane |
| SMILES | CC1=CC(=O)c2ccc(CO)cc2C1=O.S=S(=S)(I)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S(=S)(=S)S[S-].[K+] |
| InChI | InChI=1S/C12H10O3.HIS128.K/c1-7-4-11(14)9-3-2-8(6-13)5-10(9)12(7)15;1-88(3,4)90(7,8)92(11,12)94(15,16)96(19,20)98(23,24)100(27,28)102(31,32)104(35,36)106(39,40)108(43,44)110(47,48)112(51,52)114(55,56)116(59,60)118(63,64)120(67,68)122(71,72)124(75,76)126(79,80)128(83,84)129(85,86)127(81,82)125(77,78)123(73,74)121(69,70)119(65,66)117(61,62)115(57,58)113(53,54)111(49,50)109(45,46)107(41,42)105(37,38)103(33,34)101(29,30)99(25,26)97(21,22)95(17,18)93(13,14)91(9,10)89(5,6)87-2;/h2-5,13H,6H2,1H3;2H;/q;;+1/p-1 |
| InChIKey | SMDPNWLJDNMJBQ-UHFFFAOYSA-M |
| XLogP | -0.26 |
| TPSA | 54.37 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 89 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 145 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4472.79 |
| LogP ≤ 5 | -0.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 89 |
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'} |
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