(3-sulfanyl-2-pyridinyl) hydrogen carbonate

C6H5NO3S — CID 68785765

IUPAC(3-sulfanyl-2-pyridinyl) hydrogen carbonate
SMILESO=C(O)Oc1ncccc1S
InChIInChI=1S/C6H5NO3S/c8-6(9)10-5-4(11)2-1-3-7-5/h1-3,11H,(H,8,9)
InChIKeyJYPIXTZTOLZIJV-UHFFFAOYSA-N
MW171.18 g/mol
LogP1.43
Rot. Bonds1

About (3-sulfanyl-2-pyridinyl) hydrogen carbonate

(3-sulfanyl-2-pyridinyl) hydrogen carbonate (PubChem CID 68785765) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is (3-sulfanyl-2-pyridinyl) hydrogen carbonate.

Molecular Properties

Compound Name(3-sulfanyl-2-pyridinyl) hydrogen carbonate
PubChem CID68785765
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Name(3-sulfanyl-2-pyridinyl) hydrogen carbonate
SMILESO=C(O)Oc1ncccc1S
InChIInChI=1S/C6H5NO3S/c8-6(9)10-5-4(11)2-1-3-7-5/h1-3,11H,(H,8,9)
InChIKeyJYPIXTZTOLZIJV-UHFFFAOYSA-N
XLogP1.43
TPSA59.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-carboxyoxypyrazin-2-yl) hydrogen carbonate
CID 66670690
(3-methoxy-2-pyridinyl) hydrogen carbonate;hydrochloride
CID 22363173
2-(3-sulfanyl-2-pyridinyl)acetic acid
CID 91518521
[3-[(2R)-6-phenylhexan-2-yl]-2-pyridinyl] hydrogen carbonate
CID 118915575
[3-[(Z)-non-3-enyl]-2-pyridinyl] hydrogen carbonate
CID 90424699
2-(2-hydroxy-2-methylpropanoyl)oxypyridine-3-carboxylic acid
CID 117096547
[3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate
CID 90425040
(3-phenyl-2-pyridinyl) carbamate
CID 155234314
(3-fluoro-2-pyridinyl) acetate
CID 15091012
thieno[3,2-b]pyridin-2-yl hydrogen carbonate
CID 69362477
(5-aminoquinolin-6-yl) hydrogen carbonate
CID 70482347
2-[2-(2-methylpropoxy)-3-pyridinyl]acetic acid
CID 83884318

Frequently Asked Questions

What is the IUPAC name of (3-sulfanyl-2-pyridinyl) hydrogen carbonate?
The IUPAC name of (3-sulfanyl-2-pyridinyl) hydrogen carbonate (CID 68785765) is (3-sulfanyl-2-pyridinyl) hydrogen carbonate.
What is the SMILES notation for (3-sulfanyl-2-pyridinyl) hydrogen carbonate?
The canonical SMILES for (3-sulfanyl-2-pyridinyl) hydrogen carbonate is O=C(O)Oc1ncccc1S.
What is the InChIKey of (3-sulfanyl-2-pyridinyl) hydrogen carbonate?
The InChIKey is JYPIXTZTOLZIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S/c8-6(9)10-5-4(11)2-1-3-7-5/h1-3,11H,(H,8,9).
What are the key properties of (3-sulfanyl-2-pyridinyl) hydrogen carbonate?
(3-sulfanyl-2-pyridinyl) hydrogen carbonate has a molecular weight of 171.18 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-sulfanyl-2-pyridinyl) hydrogen carbonate is sourced from PubChem (CID 68785765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).