2-(methylamino)ethanesulfinic acid

C3H9NO2S — CID 18740582

IUPAC2-(methylamino)ethanesulfinic acid
SMILESCNCCS(=O)O
InChIInChI=1S/C3H9NO2S/c1-4-2-3-7(5)6/h4H,2-3H2,1H3,(H,5,6)
InChIKeyRUHQTZUSOTVUIL-UHFFFAOYSA-N
MW123.18 g/mol
LogP-0.57
Rot. Bonds3

About 2-(methylamino)ethanesulfinic acid

2-(methylamino)ethanesulfinic acid (PubChem CID 18740582) has the molecular formula C3H9NO2S and a molecular weight of 123.18 g/mol. Its IUPAC name is 2-(methylamino)ethanesulfinic acid.

Molecular Properties

Compound Name2-(methylamino)ethanesulfinic acid
PubChem CID18740582
Molecular FormulaC3H9NO2S
Molecular Weight123.18 g/mol
Exact Mass123.04
IUPAC Name2-(methylamino)ethanesulfinic acid
SMILESCNCCS(=O)O
InChIInChI=1S/C3H9NO2S/c1-4-2-3-7(5)6/h4H,2-3H2,1H3,(H,5,6)
InChIKeyRUHQTZUSOTVUIL-UHFFFAOYSA-N
XLogP-0.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(methylamino)ethanesulfinic acid?
The IUPAC name of 2-(methylamino)ethanesulfinic acid (CID 18740582) is 2-(methylamino)ethanesulfinic acid.
What is the SMILES notation for 2-(methylamino)ethanesulfinic acid?
The canonical SMILES for 2-(methylamino)ethanesulfinic acid is CNCCS(=O)O.
What is the InChIKey of 2-(methylamino)ethanesulfinic acid?
The InChIKey is RUHQTZUSOTVUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO2S/c1-4-2-3-7(5)6/h4H,2-3H2,1H3,(H,5,6).
What are the key properties of 2-(methylamino)ethanesulfinic acid?
2-(methylamino)ethanesulfinic acid has a molecular weight of 123.18 g/mol, XLogP of -0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethanesulfinic acid is sourced from PubChem (CID 18740582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).