1-[6-(1-amino-2-hydroxyethyl)-3-pyridinyl]ethanesulfinic acid

C9H14N2O3S — CID 146193556

IUPAC1-[6-(1-amino-2-hydroxyethyl)-3-pyridinyl]ethanesulfinic acid
SMILESCC(c1ccc(C(N)CO)nc1)S(=O)O
InChIInChI=1S/C9H14N2O3S/c1-6(15(13)14)7-2-3-9(11-4-7)8(10)5-12/h2-4,6,8,12H,5,10H2,1H3,(H,13,14)
InChIKeyGFAPDHARQNYUFV-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.36
Rot. Bonds4

About 1-[6-(1-amino-2-hydroxyethyl)-3-pyridinyl]ethanesulfinic acid

1-[6-(1-amino-2-hydroxyethyl)-3-pyridinyl]ethanesulfinic acid (PubChem CID 146193556) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 1-[6-(1-amino-2-hydroxyethyl)-3-pyridinyl]ethanesulfinic acid.

Molecular Properties

Compound Name1-[6-(1-amino-2-hydroxyethyl)-3-pyridinyl]ethanesulfinic acid
PubChem CID146193556
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name1-[6-(1-amino-2-hydroxyethyl)-3-pyridinyl]ethanesulfinic acid
SMILESCC(c1ccc(C(N)CO)nc1)S(=O)O
InChIInChI=1S/C9H14N2O3S/c1-6(15(13)14)7-2-3-9(11-4-7)8(10)5-12/h2-4,6,8,12H,5,10H2,1H3,(H,13,14)
InChIKeyGFAPDHARQNYUFV-UHFFFAOYSA-N
XLogP0.36
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.36
H-Bond Donors ≤ 53
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 1-[6-(1-amino-2-hydroxyethyl)-3-pyridinyl]ethanesulfinic acid?
The IUPAC name of 1-[6-(1-amino-2-hydroxyethyl)-3-pyridinyl]ethanesulfinic acid (CID 146193556) is 1-[6-(1-amino-2-hydroxyethyl)-3-pyridinyl]ethanesulfinic acid.
What is the SMILES notation for 1-[6-(1-amino-2-hydroxyethyl)-3-pyridinyl]ethanesulfinic acid?
The canonical SMILES for 1-[6-(1-amino-2-hydroxyethyl)-3-pyridinyl]ethanesulfinic acid is CC(c1ccc(C(N)CO)nc1)S(=O)O.
What is the InChIKey of 1-[6-(1-amino-2-hydroxyethyl)-3-pyridinyl]ethanesulfinic acid?
The InChIKey is GFAPDHARQNYUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-6(15(13)14)7-2-3-9(11-4-7)8(10)5-12/h2-4,6,8,12H,5,10H2,1H3,(H,13,14).
What are the key properties of 1-[6-(1-amino-2-hydroxyethyl)-3-pyridinyl]ethanesulfinic acid?
1-[6-(1-amino-2-hydroxyethyl)-3-pyridinyl]ethanesulfinic acid has a molecular weight of 230.29 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-amino-2-hydroxyethyl)-3-pyridinyl]ethanesulfinic acid is sourced from PubChem (CID 146193556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).