2-pyridin-2-ylsulfanylethyl hydrogen carbonate

C8H9NO3S — CID 138511771

IUPAC2-pyridin-2-ylsulfanylethyl hydrogen carbonate
SMILESO=C(O)OCCSc1ccccn1
InChIInChI=1S/C8H9NO3S/c10-8(11)12-5-6-13-7-3-1-2-4-9-7/h1-4H,5-6H2,(H,10,11)
InChIKeyOGGRAHLPEDSYPT-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.87
Rot. Bonds4

About 2-pyridin-2-ylsulfanylethyl hydrogen carbonate

2-pyridin-2-ylsulfanylethyl hydrogen carbonate (PubChem CID 138511771) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-pyridin-2-ylsulfanylethyl hydrogen carbonate.

Molecular Properties

Compound Name2-pyridin-2-ylsulfanylethyl hydrogen carbonate
PubChem CID138511771
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name2-pyridin-2-ylsulfanylethyl hydrogen carbonate
SMILESO=C(O)OCCSc1ccccn1
InChIInChI=1S/C8H9NO3S/c10-8(11)12-5-6-13-7-3-1-2-4-9-7/h1-4H,5-6H2,(H,10,11)
InChIKeyOGGRAHLPEDSYPT-UHFFFAOYSA-N
XLogP1.87
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenylsulfanylethyl hydrogen carbonate
CID 54537895
2-pyridin-2-ylsulfanylethyl bicyclo[2.1.1]hexane-2-carboxylate
CID 166312992
2-(2-pyridin-2-ylsulfanylethoxy)ethanamine;hydrochloride
CID 86262476
2-pyridin-2-ylsulfanylethylcarbamic acid
CID 22357478
(2S)-2-amino-2-methyl-4-pyridin-2-ylsulfanylbutanoic acid
CID 172812475
2-[3-(3-pyridin-2-ylsulfanylpropoxy)propylsulfanyl]pyridine
CID 142063341
ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]pyridine
CID 47105922
2-phenyl-3-pyridin-2-ylsulfanylpropanehydrazide
CID 64561520
2,2-dimethyl-5-pyridin-2-ylsulfanylpentanoic acid
CID 65259922
2-[4-(2-pyridin-2-ylsulfanylethoxy)phenyl]ethanamine
CID 43530482

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylsulfanylethyl hydrogen carbonate?
The IUPAC name of 2-pyridin-2-ylsulfanylethyl hydrogen carbonate (CID 138511771) is 2-pyridin-2-ylsulfanylethyl hydrogen carbonate.
What is the SMILES notation for 2-pyridin-2-ylsulfanylethyl hydrogen carbonate?
The canonical SMILES for 2-pyridin-2-ylsulfanylethyl hydrogen carbonate is O=C(O)OCCSc1ccccn1.
What is the InChIKey of 2-pyridin-2-ylsulfanylethyl hydrogen carbonate?
The InChIKey is OGGRAHLPEDSYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c10-8(11)12-5-6-13-7-3-1-2-4-9-7/h1-4H,5-6H2,(H,10,11).
What are the key properties of 2-pyridin-2-ylsulfanylethyl hydrogen carbonate?
2-pyridin-2-ylsulfanylethyl hydrogen carbonate has a molecular weight of 199.23 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylsulfanylethyl hydrogen carbonate is sourced from PubChem (CID 138511771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).