7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C14H23NO2S — CID 79955922

IUPAC7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)CCSCC1N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C14H23NO2S/c1-14(2)5-6-18-8-12(14)15-9-3-4-11(15)10(7-9)13(16)17/h9-12H,3-8H2,1-2H3,(H,16,17)
InChIKeyGROXBIKBUKZKJS-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.46
Rot. Bonds2

About 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 79955922) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID79955922
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)CCSCC1N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C14H23NO2S/c1-14(2)5-6-18-8-12(14)15-9-3-4-11(15)10(7-9)13(16)17/h9-12H,3-8H2,1-2H3,(H,16,17)
InChIKeyGROXBIKBUKZKJS-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(2,2-dimethylcyclohexyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79853136
8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 79948155
7-(2,2,5,5-tetramethyloxolan-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79933602
1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid
CID 79955917
7-(1,5-dimethylpyrrolidin-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 81468358
2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid
CID 79955473
7-(5-oxaspiro[3.5]nonan-8-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79893837
1-(4,4-dimethylthian-3-yl)-3-methylpiperidin-4-amine
CID 79948080
7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 127006196
7-[(5,5-dimethyloxolan-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 116522744
7-(1-aminocyclobutanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 81168826
1-(2,2-dimethylcyclopentyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79862792

Frequently Asked Questions

What is the IUPAC name of 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 79955922) is 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC1(C)CCSCC1N1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GROXBIKBUKZKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-14(2)5-6-18-8-12(14)15-9-3-4-11(15)10(7-9)13(16)17/h9-12H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 269.41 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 79955922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).