1',3'-dimethoxyspiro[1,3-dithiolane-2,4'-3H-naphthalene]-2'-carboxylic acid

C15H16O4S2 — CID 88731772

IUPAC1',3'-dimethoxyspiro[1,3-dithiolane-2,4'-3H-naphthalene]-2'-carboxylic acid
SMILESCOC1=C(C(=O)O)C(OC)C2(SCCS2)c2ccccc21
InChIInChI=1S/C15H16O4S2/c1-18-12-9-5-3-4-6-10(9)15(20-7-8-21-15)13(19-2)11(12)14(16)17/h3-6,13H,7-8H2,1-2H3,(H,16,17)
InChIKeyXDVSIRGCQHAEQF-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.79
Rot. Bonds3

About 1',3'-dimethoxyspiro[1,3-dithiolane-2,4'-3H-naphthalene]-2'-carboxylic acid

1',3'-dimethoxyspiro[1,3-dithiolane-2,4'-3H-naphthalene]-2'-carboxylic acid (PubChem CID 88731772) has the molecular formula C15H16O4S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1',3'-dimethoxyspiro[1,3-dithiolane-2,4'-3H-naphthalene]-2'-carboxylic acid.

Molecular Properties

Compound Name1',3'-dimethoxyspiro[1,3-dithiolane-2,4'-3H-naphthalene]-2'-carboxylic acid
PubChem CID88731772
Molecular FormulaC15H16O4S2
Molecular Weight324.42 g/mol
Exact Mass324.05
IUPAC Name1',3'-dimethoxyspiro[1,3-dithiolane-2,4'-3H-naphthalene]-2'-carboxylic acid
SMILESCOC1=C(C(=O)O)C(OC)C2(SCCS2)c2ccccc21
InChIInChI=1S/C15H16O4S2/c1-18-12-9-5-3-4-6-10(9)15(20-7-8-21-15)13(19-2)11(12)14(16)17/h3-6,13H,7-8H2,1-2H3,(H,16,17)
InChIKeyXDVSIRGCQHAEQF-UHFFFAOYSA-N
XLogP2.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1',3'-dimethoxyspiro[1,3-dithiolane-2,4'-3H-naphthalene]-2'-carboxylic acid?
The IUPAC name of 1',3'-dimethoxyspiro[1,3-dithiolane-2,4'-3H-naphthalene]-2'-carboxylic acid (CID 88731772) is 1',3'-dimethoxyspiro[1,3-dithiolane-2,4'-3H-naphthalene]-2'-carboxylic acid.
What is the SMILES notation for 1',3'-dimethoxyspiro[1,3-dithiolane-2,4'-3H-naphthalene]-2'-carboxylic acid?
The canonical SMILES for 1',3'-dimethoxyspiro[1,3-dithiolane-2,4'-3H-naphthalene]-2'-carboxylic acid is COC1=C(C(=O)O)C(OC)C2(SCCS2)c2ccccc21.
What is the InChIKey of 1',3'-dimethoxyspiro[1,3-dithiolane-2,4'-3H-naphthalene]-2'-carboxylic acid?
The InChIKey is XDVSIRGCQHAEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S2/c1-18-12-9-5-3-4-6-10(9)15(20-7-8-21-15)13(19-2)11(12)14(16)17/h3-6,13H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 1',3'-dimethoxyspiro[1,3-dithiolane-2,4'-3H-naphthalene]-2'-carboxylic acid?
1',3'-dimethoxyspiro[1,3-dithiolane-2,4'-3H-naphthalene]-2'-carboxylic acid has a molecular weight of 324.42 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3'-dimethoxyspiro[1,3-dithiolane-2,4'-3H-naphthalene]-2'-carboxylic acid is sourced from PubChem (CID 88731772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).