4-methyl-3,6-dihydro-2H-pyridine-1-sulfinic acid

C6H11NO2S — CID 129136645

IUPAC4-methyl-3,6-dihydro-2H-pyridine-1-sulfinic acid
SMILESCC1=CCN(S(=O)O)CC1
InChIInChI=1S/C6H11NO2S/c1-6-2-4-7(5-3-6)10(8)9/h2H,3-5H2,1H3,(H,8,9)
InChIKeyZRTPMZSABCRCPE-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.78
Rot. Bonds1

About 4-methyl-3,6-dihydro-2H-pyridine-1-sulfinic acid

4-methyl-3,6-dihydro-2H-pyridine-1-sulfinic acid (PubChem CID 129136645) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 4-methyl-3,6-dihydro-2H-pyridine-1-sulfinic acid.

Molecular Properties

Compound Name4-methyl-3,6-dihydro-2H-pyridine-1-sulfinic acid
PubChem CID129136645
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name4-methyl-3,6-dihydro-2H-pyridine-1-sulfinic acid
SMILESCC1=CCN(S(=O)O)CC1
InChIInChI=1S/C6H11NO2S/c1-6-2-4-7(5-3-6)10(8)9/h2H,3-5H2,1H3,(H,8,9)
InChIKeyZRTPMZSABCRCPE-UHFFFAOYSA-N
XLogP0.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,6-dihydro-2H-pyridine-1-sulfinic acid?
The IUPAC name of 4-methyl-3,6-dihydro-2H-pyridine-1-sulfinic acid (CID 129136645) is 4-methyl-3,6-dihydro-2H-pyridine-1-sulfinic acid.
What is the SMILES notation for 4-methyl-3,6-dihydro-2H-pyridine-1-sulfinic acid?
The canonical SMILES for 4-methyl-3,6-dihydro-2H-pyridine-1-sulfinic acid is CC1=CCN(S(=O)O)CC1.
What is the InChIKey of 4-methyl-3,6-dihydro-2H-pyridine-1-sulfinic acid?
The InChIKey is ZRTPMZSABCRCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-6-2-4-7(5-3-6)10(8)9/h2H,3-5H2,1H3,(H,8,9).
What are the key properties of 4-methyl-3,6-dihydro-2H-pyridine-1-sulfinic acid?
4-methyl-3,6-dihydro-2H-pyridine-1-sulfinic acid has a molecular weight of 161.23 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,6-dihydro-2H-pyridine-1-sulfinic acid is sourced from PubChem (CID 129136645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).