4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid

C24H30O2S — CID 22361818

About 4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid

4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid (PubChem CID 22361818) has the molecular formula C24H30O2S and a molecular weight of 382.57 g/mol. Its IUPAC name is 4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid
• PubChem CID: 22361818
• Molecular Formula: C24H30O2S
• Molecular Weight: 382.57 g/mol
• Exact Mass: 382.20
• IUPAC Name: 4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid
• SMILES: CC(C)c1cc2c(cc1Sc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C24H30O2S/c1-15(2)18-13-19-20(24(5,6)12-11-23(19,3)4)14-21(18)27-17-9-7-16(8-10-17)22(25)26/h7-10,13-15H,11-12H2,1-6H3,(H,25,26)
• InChIKey: YSMMFZCFGKTTOU-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.57
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid?

The IUPAC name of 4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid (CID 22361818) is 4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid.

What is the SMILES notation for 4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid?

The canonical SMILES for 4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid is CC(C)c1cc2c(cc1Sc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.

What is the InChIKey of 4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid?

The InChIKey is YSMMFZCFGKTTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2S/c1-15(2)18-13-19-20(24(5,6)12-11-23(19,3)4)14-21(18)27-17-9-7-16(8-10-17)22(25)26/h7-10,13-15H,11-12H2,1-6H3,(H,25,26).

What are the key properties of 4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid?

4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid has a molecular weight of 382.57 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 22361818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).