(2,3,4,5-tetrahydropyridin-6-ylamino)methanesulfinic acid

C6H12N2O2S — CID 22034923

IUPAC(2,3,4,5-tetrahydropyridin-6-ylamino)methanesulfinic acid
SMILESO=S(O)CNC1=NCCCC1
InChIInChI=1S/C6H12N2O2S/c9-11(10)5-8-6-3-1-2-4-7-6/h1-5H2,(H,7,8)(H,9,10)
InChIKeyQMSDEOWZHOOPIE-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.34
Rot. Bonds2

About (2,3,4,5-tetrahydropyridin-6-ylamino)methanesulfinic acid

(2,3,4,5-tetrahydropyridin-6-ylamino)methanesulfinic acid (PubChem CID 22034923) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is (2,3,4,5-tetrahydropyridin-6-ylamino)methanesulfinic acid.

Molecular Properties

Compound Name(2,3,4,5-tetrahydropyridin-6-ylamino)methanesulfinic acid
PubChem CID22034923
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name(2,3,4,5-tetrahydropyridin-6-ylamino)methanesulfinic acid
SMILESO=S(O)CNC1=NCCCC1
InChIInChI=1S/C6H12N2O2S/c9-11(10)5-8-6-3-1-2-4-7-6/h1-5H2,(H,7,8)(H,9,10)
InChIKeyQMSDEOWZHOOPIE-UHFFFAOYSA-N
XLogP0.34
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2,3,4,5-tetrahydropyridin-6-ylamino)methanesulfinic acid?
The IUPAC name of (2,3,4,5-tetrahydropyridin-6-ylamino)methanesulfinic acid (CID 22034923) is (2,3,4,5-tetrahydropyridin-6-ylamino)methanesulfinic acid.
What is the SMILES notation for (2,3,4,5-tetrahydropyridin-6-ylamino)methanesulfinic acid?
The canonical SMILES for (2,3,4,5-tetrahydropyridin-6-ylamino)methanesulfinic acid is O=S(O)CNC1=NCCCC1.
What is the InChIKey of (2,3,4,5-tetrahydropyridin-6-ylamino)methanesulfinic acid?
The InChIKey is QMSDEOWZHOOPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c9-11(10)5-8-6-3-1-2-4-7-6/h1-5H2,(H,7,8)(H,9,10).
What are the key properties of (2,3,4,5-tetrahydropyridin-6-ylamino)methanesulfinic acid?
(2,3,4,5-tetrahydropyridin-6-ylamino)methanesulfinic acid has a molecular weight of 176.24 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetrahydropyridin-6-ylamino)methanesulfinic acid is sourced from PubChem (CID 22034923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).