2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid

C14H20N2O2S — CID 43148499

IUPAC2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCC(C1CC2CCC1C2)n1ccnc1SCC(=O)O
InChIInChI=1S/C14H20N2O2S/c1-9(12-7-10-2-3-11(12)6-10)16-5-4-15-14(16)19-8-13(17)18/h4-5,9-12H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyWKZWHUNICAQUFE-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.06
Rot. Bonds5

About 2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid

2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 43148499) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID43148499
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCC(C1CC2CCC1C2)n1ccnc1SCC(=O)O
InChIInChI=1S/C14H20N2O2S/c1-9(12-7-10-2-3-11(12)6-10)16-5-4-15-14(16)19-8-13(17)18/h4-5,9-12H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyWKZWHUNICAQUFE-UHFFFAOYSA-N
XLogP3.06
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-amine
CID 106557738
2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 43148507
2-[1-(1-ethoxy-1-oxopropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 54960692
2-[1-(1-pyrazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 54951396
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(3-methoxypropyl)imidazol-2-amine
CID 106557775
2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 43523812
2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 98450804
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-hydroxy-2-methylpyridin-4-one
CID 82212027
(2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide
CID 124734722
2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 50930546
2-[1-(2-methylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 62694795
2-[1-(2-ethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid
CID 54955286

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid (CID 43148499) is 2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid is CC(C1CC2CCC1C2)n1ccnc1SCC(=O)O.
What is the InChIKey of 2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is WKZWHUNICAQUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-9(12-7-10-2-3-11(12)6-10)16-5-4-15-14(16)19-8-13(17)18/h4-5,9-12H,2-3,6-8H2,1H3,(H,17,18).
What are the key properties of 2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid?
2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 280.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43148499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).