2-(1,2-dihydropyridin-2-ylmethylamino)ethanesulfinic acid

C8H14N2O2S — CID 6397312

IUPAC2-(1,2-dihydropyridin-2-ylmethylamino)ethanesulfinic acid
SMILESO=S(O)CCNCC1C=CC=CN1
InChIInChI=1S/C8H14N2O2S/c11-13(12)6-5-9-7-8-3-1-2-4-10-8/h1-4,8-10H,5-7H2,(H,11,12)
InChIKeyGSBDVVXNPVXQQW-UHFFFAOYSA-N
MW202.28 g/mol
LogP-0.16
Rot. Bonds5

About 2-(1,2-dihydropyridin-2-ylmethylamino)ethanesulfinic acid

2-(1,2-dihydropyridin-2-ylmethylamino)ethanesulfinic acid (PubChem CID 6397312) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(1,2-dihydropyridin-2-ylmethylamino)ethanesulfinic acid.

Molecular Properties

Compound Name2-(1,2-dihydropyridin-2-ylmethylamino)ethanesulfinic acid
PubChem CID6397312
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name2-(1,2-dihydropyridin-2-ylmethylamino)ethanesulfinic acid
SMILESO=S(O)CCNCC1C=CC=CN1
InChIInChI=1S/C8H14N2O2S/c11-13(12)6-5-9-7-8-3-1-2-4-10-8/h1-4,8-10H,5-7H2,(H,11,12)
InChIKeyGSBDVVXNPVXQQW-UHFFFAOYSA-N
XLogP-0.16
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydropyridin-2-ylmethylamino)ethanesulfinic acid?
The IUPAC name of 2-(1,2-dihydropyridin-2-ylmethylamino)ethanesulfinic acid (CID 6397312) is 2-(1,2-dihydropyridin-2-ylmethylamino)ethanesulfinic acid.
What is the SMILES notation for 2-(1,2-dihydropyridin-2-ylmethylamino)ethanesulfinic acid?
The canonical SMILES for 2-(1,2-dihydropyridin-2-ylmethylamino)ethanesulfinic acid is O=S(O)CCNCC1C=CC=CN1.
What is the InChIKey of 2-(1,2-dihydropyridin-2-ylmethylamino)ethanesulfinic acid?
The InChIKey is GSBDVVXNPVXQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c11-13(12)6-5-9-7-8-3-1-2-4-10-8/h1-4,8-10H,5-7H2,(H,11,12).
What are the key properties of 2-(1,2-dihydropyridin-2-ylmethylamino)ethanesulfinic acid?
2-(1,2-dihydropyridin-2-ylmethylamino)ethanesulfinic acid has a molecular weight of 202.28 g/mol, XLogP of -0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydropyridin-2-ylmethylamino)ethanesulfinic acid is sourced from PubChem (CID 6397312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).