4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethioyl]benzoic acid

C23H26O3S — CID 57073423

About 4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethioyl]benzoic acid

4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethioyl]benzoic acid (PubChem CID 57073423) has the molecular formula C23H26O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethioyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethioyl]benzoic acid
• PubChem CID: 57073423
• Molecular Formula: C23H26O3S
• Molecular Weight: 382.53 g/mol
• Exact Mass: 382.16
• IUPAC Name: 4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethioyl]benzoic acid
• SMILES: CC1(C)CCC(C)(C)c2cc(C(O)C(=S)c3ccc(C(=O)O)cc3)ccc21
• InChI: InChI=1S/C23H26O3S/c1-22(2)11-12-23(3,4)18-13-16(9-10-17(18)22)19(24)20(27)14-5-7-15(8-6-14)21(25)26/h5-10,13,19,24H,11-12H2,1-4H3,(H,25,26)
• InChIKey: HEURCWVALYWVQN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethioyl]benzoic acid?

The IUPAC name of 4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethioyl]benzoic acid (CID 57073423) is 4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethioyl]benzoic acid.

What is the SMILES notation for 4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethioyl]benzoic acid?

The canonical SMILES for 4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethioyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(C(O)C(=S)c3ccc(C(=O)O)cc3)ccc21.

What is the InChIKey of 4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethioyl]benzoic acid?

The InChIKey is HEURCWVALYWVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3S/c1-22(2)11-12-23(3,4)18-13-16(9-10-17(18)22)19(24)20(27)14-5-7-15(8-6-14)21(25)26/h5-10,13,19,24H,11-12H2,1-4H3,(H,25,26).

What are the key properties of 4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethioyl]benzoic acid?

4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethioyl]benzoic acid has a molecular weight of 382.53 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethioyl]benzoic acid is sourced from PubChem (CID 57073423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).