6-phenylmethoxy-1,2-dihydropyridine-4-sulfinate

C12H12NO3S- — CID 163872329

IUPAC6-phenylmethoxy-1,2-dihydropyridine-4-sulfinate
SMILESO=S([O-])C1=CCNC(OCc2ccccc2)=C1
InChIInChI=1S/C12H13NO3S/c14-17(15)11-6-7-13-12(8-11)16-9-10-4-2-1-3-5-10/h1-6,8,13H,7,9H2,(H,14,15)/p-1
InChIKeyPMBJIUFJCFJLLL-UHFFFAOYSA-M
MW250.30 g/mol
LogP1.41
Rot. Bonds4

About 6-phenylmethoxy-1,2-dihydropyridine-4-sulfinate

6-phenylmethoxy-1,2-dihydropyridine-4-sulfinate (PubChem CID 163872329) has the molecular formula C12H12NO3S- and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-phenylmethoxy-1,2-dihydropyridine-4-sulfinate.

Molecular Properties

Compound Name6-phenylmethoxy-1,2-dihydropyridine-4-sulfinate
PubChem CID163872329
Molecular FormulaC12H12NO3S-
Molecular Weight250.30 g/mol
Exact Mass250.05
IUPAC Name6-phenylmethoxy-1,2-dihydropyridine-4-sulfinate
SMILESO=S([O-])C1=CCNC(OCc2ccccc2)=C1
InChIInChI=1S/C12H13NO3S/c14-17(15)11-6-7-13-12(8-11)16-9-10-4-2-1-3-5-10/h1-6,8,13H,7,9H2,(H,14,15)/p-1
InChIKeyPMBJIUFJCFJLLL-UHFFFAOYSA-M
XLogP1.41
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.41
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

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Frequently Asked Questions

What is the IUPAC name of 6-phenylmethoxy-1,2-dihydropyridine-4-sulfinate?
The IUPAC name of 6-phenylmethoxy-1,2-dihydropyridine-4-sulfinate (CID 163872329) is 6-phenylmethoxy-1,2-dihydropyridine-4-sulfinate.
What is the SMILES notation for 6-phenylmethoxy-1,2-dihydropyridine-4-sulfinate?
The canonical SMILES for 6-phenylmethoxy-1,2-dihydropyridine-4-sulfinate is O=S([O-])C1=CCNC(OCc2ccccc2)=C1.
What is the InChIKey of 6-phenylmethoxy-1,2-dihydropyridine-4-sulfinate?
The InChIKey is PMBJIUFJCFJLLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13NO3S/c14-17(15)11-6-7-13-12(8-11)16-9-10-4-2-1-3-5-10/h1-6,8,13H,7,9H2,(H,14,15)/p-1.
What are the key properties of 6-phenylmethoxy-1,2-dihydropyridine-4-sulfinate?
6-phenylmethoxy-1,2-dihydropyridine-4-sulfinate has a molecular weight of 250.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylmethoxy-1,2-dihydropyridine-4-sulfinate is sourced from PubChem (CID 163872329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).