{
"ark": "ark:/c7614/q4dz03v66",
"cas": "213261-59-7",
"chemspider_id": 332269,
"doi": "10.17614/Q4DZ03V66",
"elements": [
"H",
"S",
"C",
"O"
],
"exact mass": 292.0227862440004,
"formula": "C14H12O3S2",
"inchi": "InChI=1S/C14H12O3S2/c15-7-9-1-5-13(18-9)11-3-4-12(17-11)14-6-2-10(8-16)19-14/h1-6,15-16H,7-8H2",
"inchikey": "KZENBFUSKMWCJF-UHFFFAOYSA-N",
"iupac_name": "[5-[5-[5-(hydroxymethyl)-2-thienyl]-2-furyl]-2-thienyl]methanol",
"molecular mass": 292.37328,
"name": "(2,5-furandiyldi-5,2-thienediyl)dimethanol",
"pm7": {
"alpha": [
"285.656270",
"-9.656681",
"-14.317586",
"-9.656681",
"231.453878",
"-17.743728",
"-14.317586",
"-17.743728",
"167.737189"
],
"dipole": [
"2.026",
"-1.754",
"0.125"
],
"dipoleMoment": 2.683,
"heatOfFormation": -194.21435,
"homo": -8.488,
"lumo": 1.758,
"orbitals": [
"-32.56588",
"-31.60461",
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"3.59821",
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"4.06552",
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"7.71415",
"7.78460",
"8.02460",
"8.08255",
"8.21715",
"8.28340",
"8.37879",
"8.46288",
"8.49936",
"8.76442",
"8.82907",
"8.85996",
"8.97422",
"9.00178",
"9.00986",
"9.02823",
"9.09651"
],
"polarizability": 33.826893,
"rotational": [
"0.02139681",
"0.00442414",
"0.00374588"
],
"surfaceArea": 300.78,
"volume": 321.91
},
"pointGroup": "C1",
"pubchem_cid": 374536,
"shortdoi": "10/f3dvjf",
"smiles": "OCc1ccc(s1)c1ccc(o1)c1ccc(s1)CO",
"synonyms": [
"2,5-bis(5-hydroxymethyl-2-thienyl)furan",
"2,5-bis-(5-hydroxymethyl-2-thienyl)-furan",
"2-thiophenemethanol, 5,5'-(2,5-furandiyl)bis-",
"2-thiophenemethanol, 5,5'-(2,5-furandiyl)bis- (9ci)",
"reactivation of p53 and induction of tumor cell apoptosis",
"[5-[5-(5-methylol-2-thienyl)-2-furyl]-2-thienyl]methanol",
"furan, 2,5-bis[5-(hydroxymethyl)-2-thienyl]-",
"p53 activator iii, rita",
"sos bismethanol",
"thiophene-2-methanol, 5,5'-(2,5-furandiyl)bis-"
],
"tags": [
"alkyl",
"donor",
"ring",
"aromatic",
"hydrophilic"
],
"wiki": ""
}