(pyridin-3-ylamino)methanesulfinate

C6H7N2O2S- — CID 174523358

IUPAC(pyridin-3-ylamino)methanesulfinate
SMILESO=S([O-])CNc1cccnc1
InChIInChI=1S/C6H8N2O2S/c9-11(10)5-8-6-2-1-3-7-4-6/h1-4,8H,5H2,(H,9,10)/p-1
InChIKeyIRYPFERLHHEZDY-UHFFFAOYSA-M
MW171.20 g/mol
LogP0.33
Rot. Bonds3

About (pyridin-3-ylamino)methanesulfinate

(pyridin-3-ylamino)methanesulfinate (PubChem CID 174523358) has the molecular formula C6H7N2O2S- and a molecular weight of 171.20 g/mol. Its IUPAC name is (pyridin-3-ylamino)methanesulfinate.

Molecular Properties

Compound Name(pyridin-3-ylamino)methanesulfinate
PubChem CID174523358
Molecular FormulaC6H7N2O2S-
Molecular Weight171.20 g/mol
Exact Mass171.02
IUPAC Name(pyridin-3-ylamino)methanesulfinate
SMILESO=S([O-])CNc1cccnc1
InChIInChI=1S/C6H8N2O2S/c9-11(10)5-8-6-2-1-3-7-4-6/h1-4,8H,5H2,(H,9,10)/p-1
InChIKeyIRYPFERLHHEZDY-UHFFFAOYSA-M
XLogP0.33
TPSA65.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N'-pyridin-3-ylmethanediamine
CID 115226589
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847
N-(2-methyl-2-nitropropyl)pyridin-3-amine
CID 170985583
N-[(4-fluorophenyl)methyl]pyridin-3-amine
CID 14720329
2-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenyl]-N-pyridin-3-ylacetamide
CID 177434462
2-(pyridin-3-ylamino)acetonitrile
CID 24972763
N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine;dihydrochloride
CID 71432458
N-fluoropyridin-3-amine
CID 141274626
(pyridin-3-ylamino)mercury(1+)
CID 16685218
N-bromopyridin-3-amine
CID 87128938
N-benzylpyridin-3-amine;dihydrochloride
CID 71432393
N-[[4-(pyridin-3-ylamino)phenyl]methyl]hydroxylamine
CID 166062269

Frequently Asked Questions

What is the IUPAC name of (pyridin-3-ylamino)methanesulfinate?
The IUPAC name of (pyridin-3-ylamino)methanesulfinate (CID 174523358) is (pyridin-3-ylamino)methanesulfinate.
What is the SMILES notation for (pyridin-3-ylamino)methanesulfinate?
The canonical SMILES for (pyridin-3-ylamino)methanesulfinate is O=S([O-])CNc1cccnc1.
What is the InChIKey of (pyridin-3-ylamino)methanesulfinate?
The InChIKey is IRYPFERLHHEZDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8N2O2S/c9-11(10)5-8-6-2-1-3-7-4-6/h1-4,8H,5H2,(H,9,10)/p-1.
What are the key properties of (pyridin-3-ylamino)methanesulfinate?
(pyridin-3-ylamino)methanesulfinate has a molecular weight of 171.20 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (pyridin-3-ylamino)methanesulfinate is sourced from PubChem (CID 174523358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).