2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

C100H112N8O12S4 — CID 159413454

About 2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (PubChem CID 159413454) has the molecular formula C100H112N8O12S4 and a molecular weight of 1746.31 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• PubChem CID: 159413454
• Molecular Formula: C100H112N8O12S4
• Molecular Weight: 1746.31 g/mol
• Exact Mass: 1744.73
• IUPAC Name: 2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCS(=O)(=O)CC3)cc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCSCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCSCC3)cc2C2=CCCCC2)[nH]1
• InChI: InChI=1S/C26H30N2O4S.C26H30N2O2S.C24H26N2O4S.C24H26N2O2S/c1-4-21-17-27-24(28-21)23(29)15-19-5-6-20(26(30)11-13-33(31,32)14-12-26)16-22(19)18-7-9-25(2,3)10-8-18;1-4-21-17-27-24(28-21)23(29)15-19-5-6-20(26(30)11-13-31-14-12-26)16-22(19)18-7-9-25(2,3)10-8-18;1-2-20-16-25-23(26-20)22(27)14-18-8-9-19(15-21(18)17-6-4-3-5-7-17)24(28)10-12-31(29,30)13-11-24;1-2-20-16-25-23(26-20)22(27)14-18-8-9-19(24(28)10-12-29-13-11-24)15-21(18)17-6-4-3-5-7-17/h1,5-7,16-17,30H,8-15H2,2-3H3,(H,27,28);1,5-7,16-17,30H,8-15H2,2-3H3,(H,27,28);1,6,8-9,15-16,28H,3-5,7,10-14H2,(H,25,26);1,6,8-9,15-16,28H,3-5,7,10-14H2,(H,25,26)
• InChIKey: LOWHDRWLNXCJGX-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 332.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1746.31
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (CID 159413454) is 2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

What is the SMILES notation for 2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The canonical SMILES for 2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCS(=O)(=O)CC3)cc2C2=CCCCC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCSCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCSCC3)cc2C2=CCCCC2)[nH]1.

What is the InChIKey of 2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The InChIKey is LOWHDRWLNXCJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S.C26H30N2O2S.C24H26N2O4S.C24H26N2O2S/c1-4-21-17-27-24(28-21)23(29)15-19-5-6-20(26(30)11-13-33(31,32)14-12-26)16-22(19)18-7-9-25(2,3)10-8-18;1-4-21-17-27-24(28-21)23(29)15-19-5-6-20(26(30)11-13-31-14-12-26)16-22(19)18-7-9-25(2,3)10-8-18;1-2-20-16-25-23(26-20)22(27)14-18-8-9-19(15-21(18)17-6-4-3-5-7-17)24(28)10-12-31(29,30)13-11-24;1-2-20-16-25-23(26-20)22(27)14-18-8-9-19(24(28)10-12-29-13-11-24)15-21(18)17-6-4-3-5-7-17/h1,5-7,16-17,30H,8-15H2,2-3H3,(H,27,28);1,5-7,16-17,30H,8-15H2,2-3H3,(H,27,28);1,6,8-9,15-16,28H,3-5,7,10-14H2,(H,25,26);1,6,8-9,15-16,28H,3-5,7,10-14H2,(H,25,26).

What are the key properties of 2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone has a molecular weight of 1746.31 g/mol, XLogP of 16.59, 20 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 159413454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).