2-pyridin-3-ylpropane-2-sulfinic acid

C8H11NO2S — CID 174709525

IUPAC2-pyridin-3-ylpropane-2-sulfinic acid
SMILESCC(C)(c1cccnc1)S(=O)O
InChIInChI=1S/C8H11NO2S/c1-8(2,12(10)11)7-4-3-5-9-6-7/h3-6H,1-2H3,(H,10,11)
InChIKeyXNWJNCBDZZLPEI-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.54
Rot. Bonds2

About 2-pyridin-3-ylpropane-2-sulfinic acid

2-pyridin-3-ylpropane-2-sulfinic acid (PubChem CID 174709525) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-pyridin-3-ylpropane-2-sulfinic acid.

Molecular Properties

Compound Name2-pyridin-3-ylpropane-2-sulfinic acid
PubChem CID174709525
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name2-pyridin-3-ylpropane-2-sulfinic acid
SMILESCC(C)(c1cccnc1)S(=O)O
InChIInChI=1S/C8H11NO2S/c1-8(2,12(10)11)7-4-3-5-9-6-7/h3-6H,1-2H3,(H,10,11)
InChIKeyXNWJNCBDZZLPEI-UHFFFAOYSA-N
XLogP1.54
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-2-pyridin-3-ylpropan-2-ol
CID 2748409
(2R)-1,1,1-trifluoro-2-pyridin-3-ylpropan-2-ol
CID 7053126
methyl 2-methyl-2-pyridin-3-ylpropanoate
CID 54537815
3-hydroxy-3-pyridin-3-ylbutan-2-one
CID 4912937
(3R)-3-hydroxy-3-pyridin-3-ylbutan-2-one
CID 7200717
methyl 2-bromo-2-pyridin-3-ylpropanoate
CID 22902516
2-methyl-2-pyridin-3-ylpropane-1,3-diol
CID 130130273
tripyridin-3-ylmethanol
CID 177395677
2,4-dimethyl-4-pyridin-3-ylpentan-2-ol
CID 145044151
3-methyl-2-pyridin-3-ylbutan-2-ol
CID 58641587
2-bromo-2-pyridin-3-ylpropanal
CID 174678560
(2S)-2-amino-2-pyridin-3-ylpropanoic acid;hydrochloride
CID 71485674

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-ylpropane-2-sulfinic acid?
The IUPAC name of 2-pyridin-3-ylpropane-2-sulfinic acid (CID 174709525) is 2-pyridin-3-ylpropane-2-sulfinic acid.
What is the SMILES notation for 2-pyridin-3-ylpropane-2-sulfinic acid?
The canonical SMILES for 2-pyridin-3-ylpropane-2-sulfinic acid is CC(C)(c1cccnc1)S(=O)O.
What is the InChIKey of 2-pyridin-3-ylpropane-2-sulfinic acid?
The InChIKey is XNWJNCBDZZLPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-8(2,12(10)11)7-4-3-5-9-6-7/h3-6H,1-2H3,(H,10,11).
What are the key properties of 2-pyridin-3-ylpropane-2-sulfinic acid?
2-pyridin-3-ylpropane-2-sulfinic acid has a molecular weight of 185.25 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-ylpropane-2-sulfinic acid is sourced from PubChem (CID 174709525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).