[4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid

C13H13NO2S — CID 174903712

IUPAC[4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid
SMILESCc1cccc(-c2ccc(CS(=O)O)cc2)n1
InChIInChI=1S/C13H13NO2S/c1-10-3-2-4-13(14-10)12-7-5-11(6-8-12)9-17(15)16/h2-8H,9H2,1H3,(H,15,16)
InChIKeyKRIRIURTKZRJIC-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.78
Rot. Bonds3

About [4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid

[4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid (PubChem CID 174903712) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is [4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid
PubChem CID174903712
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name[4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid
SMILESCc1cccc(-c2ccc(CS(=O)O)cc2)n1
InChIInChI=1S/C13H13NO2S/c1-10-3-2-4-13(14-10)12-7-5-11(6-8-12)9-17(15)16/h2-8H,9H2,1H3,(H,15,16)
InChIKeyKRIRIURTKZRJIC-UHFFFAOYSA-N
XLogP2.78
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.78
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

(6-methyl-2-pyridinyl)methanesulfinic acid
CID 174710175
2-methyl-6-(6-phenyl-2-pyridinyl)pyridine
CID 14698682
[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]methanesulfinic acid
CID 167387476
2-(4-isocyanophenyl)-6-methylpyridine
CID 58861254
2-chloro-4-(6-methyl-2-pyridinyl)phenol
CID 136929172
2-methyl-6-pyridin-3-ylpyridine;propane
CID 144615785
2-methyl-6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine
CID 142266365
2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine
CID 129265668
2-(3,4-difluorophenyl)-6-methylpyridine
CID 67475001
ethane;2-methyl-6-pyridin-3-ylpyridine
CID 144687863
1-(diaminomethylidene)-2-[4-(6-methyl-2-pyridinyl)phenyl]guanidine
CID 168602688
2-methyl-6-[5-[3-[5-(6-methyl-2-pyridinyl)-2H-triazol-4-yl]phenyl]-2H-triazol-4-yl]pyridine
CID 138453473

Frequently Asked Questions

What is the IUPAC name of [4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid?
The IUPAC name of [4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid (CID 174903712) is [4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid.
What is the SMILES notation for [4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid?
The canonical SMILES for [4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid is Cc1cccc(-c2ccc(CS(=O)O)cc2)n1.
What is the InChIKey of [4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid?
The InChIKey is KRIRIURTKZRJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-10-3-2-4-13(14-10)12-7-5-11(6-8-12)9-17(15)16/h2-8H,9H2,1H3,(H,15,16).
What are the key properties of [4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid?
[4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid has a molecular weight of 247.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174903712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).