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

C28H30O2S2 — CID 10389639

IUPAC6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(C3(c4ccc5cc(C(=O)O)ccc5c4)SCCS3)ccc21
InChIInChI=1S/C28H30O2S2/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/h5-10,15-17H,11-14H2,1-4H3,(H,29,30)
InChIKeyDPVGXUNWCVEIGT-UHFFFAOYSA-N
MW462.68 g/mol
LogP7.57
Rot. Bonds3

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

6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid (PubChem CID 10389639) has the molecular formula C28H30O2S2 and a molecular weight of 462.68 g/mol. Its IUPAC name is 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid
PubChem CID10389639
Molecular FormulaC28H30O2S2
Molecular Weight462.68 g/mol
Exact Mass462.17
IUPAC Name6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(C3(c4ccc5cc(C(=O)O)ccc5c4)SCCS3)ccc21
InChIInChI=1S/C28H30O2S2/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/h5-10,15-17H,11-14H2,1-4H3,(H,29,30)
InChIKeyDPVGXUNWCVEIGT-UHFFFAOYSA-N
XLogP7.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 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 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid (CID 10389639) is 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 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 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid is CC1(C)CCC(C)(C)c2cc(C3(c4ccc5cc(C(=O)O)ccc5c4)SCCS3)ccc21.
What is the InChIKey of 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid?
The InChIKey is DPVGXUNWCVEIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O2S2/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/h5-10,15-17H,11-14H2,1-4H3,(H,29,30).
What are the key properties of 6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]naphthalene-2-carboxylic acid?
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 462.68 g/mol, XLogP of 7.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 10389639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).