[5-[5-(4-methylphenyl)imidazol-1-yl]-2-pyridinyl]methanesulfinic acid

C16H15N3O2S — CID 174657647

IUPAC[5-[5-(4-methylphenyl)imidazol-1-yl]-2-pyridinyl]methanesulfinic acid
SMILESCc1ccc(-c2cncn2-c2ccc(CS(=O)O)nc2)cc1
InChIInChI=1S/C16H15N3O2S/c1-12-2-4-13(5-3-12)16-9-17-11-19(16)15-7-6-14(18-8-15)10-22(20)21/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyISNOFTQSSSECEZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.96
Rot. Bonds4

About [5-[5-(4-methylphenyl)imidazol-1-yl]-2-pyridinyl]methanesulfinic acid

[5-[5-(4-methylphenyl)imidazol-1-yl]-2-pyridinyl]methanesulfinic acid (PubChem CID 174657647) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is [5-[5-(4-methylphenyl)imidazol-1-yl]-2-pyridinyl]methanesulfinic acid.

Molecular Properties

Compound Name[5-[5-(4-methylphenyl)imidazol-1-yl]-2-pyridinyl]methanesulfinic acid
PubChem CID174657647
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name[5-[5-(4-methylphenyl)imidazol-1-yl]-2-pyridinyl]methanesulfinic acid
SMILESCc1ccc(-c2cncn2-c2ccc(CS(=O)O)nc2)cc1
InChIInChI=1S/C16H15N3O2S/c1-12-2-4-13(5-3-12)16-9-17-11-19(16)15-7-6-14(18-8-15)10-22(20)21/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyISNOFTQSSSECEZ-UHFFFAOYSA-N
XLogP2.96
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(4-methylphenyl)imidazol-1-yl]-2-pyridinyl]methanesulfinic acid?
The IUPAC name of [5-[5-(4-methylphenyl)imidazol-1-yl]-2-pyridinyl]methanesulfinic acid (CID 174657647) is [5-[5-(4-methylphenyl)imidazol-1-yl]-2-pyridinyl]methanesulfinic acid.
What is the SMILES notation for [5-[5-(4-methylphenyl)imidazol-1-yl]-2-pyridinyl]methanesulfinic acid?
The canonical SMILES for [5-[5-(4-methylphenyl)imidazol-1-yl]-2-pyridinyl]methanesulfinic acid is Cc1ccc(-c2cncn2-c2ccc(CS(=O)O)nc2)cc1.
What is the InChIKey of [5-[5-(4-methylphenyl)imidazol-1-yl]-2-pyridinyl]methanesulfinic acid?
The InChIKey is ISNOFTQSSSECEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-12-2-4-13(5-3-12)16-9-17-11-19(16)15-7-6-14(18-8-15)10-22(20)21/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of [5-[5-(4-methylphenyl)imidazol-1-yl]-2-pyridinyl]methanesulfinic acid?
[5-[5-(4-methylphenyl)imidazol-1-yl]-2-pyridinyl]methanesulfinic acid has a molecular weight of 313.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(4-methylphenyl)imidazol-1-yl]-2-pyridinyl]methanesulfinic acid is sourced from PubChem (CID 174657647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).