1',1'-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydronaphthalene]-4-carboxylic acid

C16H21NO2S — CID 80500616

IUPAC1',1'-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydronaphthalene]-4-carboxylic acid
SMILESCC1(C)CCC2(NC(C(=O)O)CCS2)c2ccccc21
InChIInChI=1S/C16H21NO2S/c1-15(2)8-9-16(12-6-4-3-5-11(12)15)17-13(14(18)19)7-10-20-16/h3-6,13,17H,7-10H2,1-2H3,(H,18,19)
InChIKeyFWKTWOSZIYZLIE-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.09
Rot. Bonds1

About 1',1'-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydronaphthalene]-4-carboxylic acid

1',1'-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydronaphthalene]-4-carboxylic acid (PubChem CID 80500616) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1',1'-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydronaphthalene]-4-carboxylic acid.

Molecular Properties

Compound Name1',1'-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydronaphthalene]-4-carboxylic acid
PubChem CID80500616
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name1',1'-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydronaphthalene]-4-carboxylic acid
SMILESCC1(C)CCC2(NC(C(=O)O)CCS2)c2ccccc21
InChIInChI=1S/C16H21NO2S/c1-15(2)8-9-16(12-6-4-3-5-11(12)15)17-13(14(18)19)7-10-20-16/h3-6,13,17H,7-10H2,1-2H3,(H,18,19)
InChIKeyFWKTWOSZIYZLIE-UHFFFAOYSA-N
XLogP3.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1',1'-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydronaphthalene]-4-carboxylic acid?
The IUPAC name of 1',1'-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydronaphthalene]-4-carboxylic acid (CID 80500616) is 1',1'-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydronaphthalene]-4-carboxylic acid.
What is the SMILES notation for 1',1'-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydronaphthalene]-4-carboxylic acid?
The canonical SMILES for 1',1'-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydronaphthalene]-4-carboxylic acid is CC1(C)CCC2(NC(C(=O)O)CCS2)c2ccccc21.
What is the InChIKey of 1',1'-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydronaphthalene]-4-carboxylic acid?
The InChIKey is FWKTWOSZIYZLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-15(2)8-9-16(12-6-4-3-5-11(12)15)17-13(14(18)19)7-10-20-16/h3-6,13,17H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 1',1'-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydronaphthalene]-4-carboxylic acid?
1',1'-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydronaphthalene]-4-carboxylic acid has a molecular weight of 291.42 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1'-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydronaphthalene]-4-carboxylic acid is sourced from PubChem (CID 80500616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).