2-pyridin-2-ylsulfanylethyl bicyclo[2.1.1]hexane-2-carboxylate

C14H17NO2S — CID 166312992

IUPAC2-pyridin-2-ylsulfanylethyl bicyclo[2.1.1]hexane-2-carboxylate
SMILESO=C(OCCSc1ccccn1)C1CC2CC1C2
InChIInChI=1S/C14H17NO2S/c16-14(12-9-10-7-11(12)8-10)17-5-6-18-13-3-1-2-4-15-13/h1-4,10-12H,5-9H2
InChIKeyKJSJQUDFWSWIPO-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.76
Rot. Bonds5

About 2-pyridin-2-ylsulfanylethyl bicyclo[2.1.1]hexane-2-carboxylate

2-pyridin-2-ylsulfanylethyl bicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 166312992) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-pyridin-2-ylsulfanylethyl bicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Name2-pyridin-2-ylsulfanylethyl bicyclo[2.1.1]hexane-2-carboxylate
PubChem CID166312992
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name2-pyridin-2-ylsulfanylethyl bicyclo[2.1.1]hexane-2-carboxylate
SMILESO=C(OCCSc1ccccn1)C1CC2CC1C2
InChIInChI=1S/C14H17NO2S/c16-14(12-9-10-7-11(12)8-10)17-5-6-18-13-3-1-2-4-15-13/h1-4,10-12H,5-9H2
InChIKeyKJSJQUDFWSWIPO-UHFFFAOYSA-N
XLogP2.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-pyridin-2-ylsulfanylethyl hydrogen carbonate
CID 138511771
2-(2-pyridin-2-ylsulfanylethoxy)ethanamine;hydrochloride
CID 86262476
2-[3-(3-pyridin-2-ylsulfanylpropoxy)propylsulfanyl]pyridine
CID 142063341
ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
2-pyridin-2-ylsulfanylethylcarbamic acid
CID 22357478
2-(cyclopropylamino)-4-pyridin-2-ylsulfanylbutanamide
CID 63033420
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]pyridine
CID 47105922
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
2-[4-(2-pyridin-2-ylsulfanylethoxy)phenyl]ethanamine
CID 43530482
(2S)-2-amino-2-methyl-4-pyridin-2-ylsulfanylbutanoic acid
CID 172812475
methyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate
CID 10968285
ethyl 2-(cyclopropylamino)-4-pyridin-2-ylsulfanylbutanoate
CID 55142632

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylsulfanylethyl bicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of 2-pyridin-2-ylsulfanylethyl bicyclo[2.1.1]hexane-2-carboxylate (CID 166312992) is 2-pyridin-2-ylsulfanylethyl bicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for 2-pyridin-2-ylsulfanylethyl bicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for 2-pyridin-2-ylsulfanylethyl bicyclo[2.1.1]hexane-2-carboxylate is O=C(OCCSc1ccccn1)C1CC2CC1C2.
What is the InChIKey of 2-pyridin-2-ylsulfanylethyl bicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is KJSJQUDFWSWIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c16-14(12-9-10-7-11(12)8-10)17-5-6-18-13-3-1-2-4-15-13/h1-4,10-12H,5-9H2.
What are the key properties of 2-pyridin-2-ylsulfanylethyl bicyclo[2.1.1]hexane-2-carboxylate?
2-pyridin-2-ylsulfanylethyl bicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 263.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylsulfanylethyl bicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 166312992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).