2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine;molecular hydrogen

C95H93N9O6S4 — CID 162168333

About 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine;molecular hydrogen

2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine;molecular hydrogen (PubChem CID 162168333) has the molecular formula C95H93N9O6S4 and a molecular weight of 1585.11 g/mol. Its IUPAC name is 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine;molecular hydrogen.

Molecular Properties

• Compound Name: 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine;molecular hydrogen
• PubChem CID: 162168333
• Molecular Formula: C95H93N9O6S4
• Molecular Weight: 1585.11 g/mol
• Exact Mass: 1583.61
• IUPAC Name: 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine;molecular hydrogen
• SMILES: Cc1[nH]c2cc(O)ccc2c1C.Cc1cc2ccccc2o1.Cc1cc2cccnc2s1.Cc1cc2ncccc2s1.Cc1ccc2oc(C)cc2c1.Cc1cccc(C#N)c1.Cc1nc2ccc(O)cc2[nH]1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1sc2cc(O)ccc2c1C.[C-]#[N+]c1ccc(C)cc1.[H][H].[H][H]
• InChI: InChI=1S/C10H11NO.C10H10OS.C10H10O.C9H8O.C8H8N2O.C8H7NO.3C8H7NS.2C8H7N.2H2/c1-6-7(2)11-10-5-8(12)3-4-9(6)10;1-6-7(2)12-10-5-8(11)3-4-9(6)10;1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-6-8-4-2-3-5-9(8)10-7;1-5-9-7-3-2-6(11)4-8(7)10-5;1-6-9-7-4-2-3-5-8(7)10-6;1-6-5-7-8(10-6)3-2-4-9-7;1-6-5-7-3-2-4-9-8(7)10-6;1-6-9-7-4-2-3-5-8(7)10-6;1-7-3-5-8(9-2)6-4-7;1-7-3-2-4-8(5-7)6-9;;/h3-5,11-12H,1-2H3;3-5,11H,1-2H3;3-6H,1-2H3;2-6H,1H3;2-4,11H,1H3,(H,9,10);4*2-5H,1H3;3-6H,1H3;2-5H,1H3;2*1H
• InChIKey: ZNLFAXQFXKRCNF-UHFFFAOYSA-N
• XLogP: 27.94
• TPSA: 224.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1585.11
LogP ≤ 5	27.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine;molecular hydrogen?

The IUPAC name of 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine;molecular hydrogen (CID 162168333) is 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine;molecular hydrogen.

What is the SMILES notation for 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine;molecular hydrogen?

The canonical SMILES for 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine;molecular hydrogen is Cc1[nH]c2cc(O)ccc2c1C.Cc1cc2ccccc2o1.Cc1cc2cccnc2s1.Cc1cc2ncccc2s1.Cc1ccc2oc(C)cc2c1.Cc1cccc(C#N)c1.Cc1nc2ccc(O)cc2[nH]1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1sc2cc(O)ccc2c1C.[C-]#[N+]c1ccc(C)cc1.[H][H].[H][H].

What is the InChIKey of 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine;molecular hydrogen?

The InChIKey is ZNLFAXQFXKRCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C10H10OS.C10H10O.C9H8O.C8H8N2O.C8H7NO.3C8H7NS.2C8H7N.2H2/c1-6-7(2)11-10-5-8(12)3-4-9(6)10;1-6-7(2)12-10-5-8(11)3-4-9(6)10;1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-6-8-4-2-3-5-9(8)10-7;1-5-9-7-3-2-6(11)4-8(7)10-5;1-6-9-7-4-2-3-5-8(7)10-6;1-6-5-7-8(10-6)3-2-4-9-7;1-6-5-7-3-2-4-9-8(7)10-6;1-6-9-7-4-2-3-5-8(7)10-6;1-7-3-5-8(9-2)6-4-7;1-7-3-2-4-8(5-7)6-9;;/h3-5,11-12H,1-2H3;3-5,11H,1-2H3;3-6H,1-2H3;2-6H,1H3;2-4,11H,1H3,(H,9,10);4*2-5H,1H3;3-6H,1H3;2-5H,1H3;2*1H.

What are the key properties of 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine;molecular hydrogen?

2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine;molecular hydrogen has a molecular weight of 1585.11 g/mol, XLogP of 27.94, 0 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine;molecular hydrogen is sourced from PubChem (CID 162168333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).