ethane;6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid

C30H36O2S2 — CID 159285090

About ethane;6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid

ethane;6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid (PubChem CID 159285090) has the molecular formula C30H36O2S2 and a molecular weight of 492.75 g/mol. Its IUPAC name is ethane;6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: ethane;6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid
• PubChem CID: 159285090
• Molecular Formula: C30H36O2S2
• Molecular Weight: 492.75 g/mol
• Exact Mass: 492.22
• IUPAC Name: ethane;6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid
• SMILES: CC.CC1(C)CCC(C)(C)c2cc(C3(c4ccc5cc(C(=O)O)ccc5c4)SCCS3)ccc21
• InChI: InChI=1S/C28H30O2S2.C2H6/c1-26(2)11-12-27(3,4)24-17-22(9-10-23(24)26)28(31-13-14-32-28)21-8-7-18-15-20(25(29)30)6-5-19(18)16-21;1-2/h5-10,15-17H,11-14H2,1-4H3,(H,29,30);1-2H3
• InChIKey: KZKIEAUTKPWBMG-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.75
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of ethane;6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid?

The IUPAC name of ethane;6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid (CID 159285090) is ethane;6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid.

What is the SMILES notation for ethane;6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid?

The canonical SMILES for ethane;6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid is CC.CC1(C)CCC(C)(C)c2cc(C3(c4ccc5cc(C(=O)O)ccc5c4)SCCS3)ccc21.

What is the InChIKey of ethane;6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid?

The InChIKey is KZKIEAUTKPWBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O2S2.C2H6/c1-26(2)11-12-27(3,4)24-17-22(9-10-23(24)26)28(31-13-14-32-28)21-8-7-18-15-20(25(29)30)6-5-19(18)16-21;1-2/h5-10,15-17H,11-14H2,1-4H3,(H,29,30);1-2H3.

What are the key properties of ethane;6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid?

ethane;6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid has a molecular weight of 492.75 g/mol, XLogP of 8.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 159285090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).