2-methylpiperazine-1-sulfinic acid

C5H12N2O2S — CID 89262183

IUPAC2-methylpiperazine-1-sulfinic acid
SMILESCC1CNCCN1S(=O)O
InChIInChI=1S/C5H12N2O2S/c1-5-4-6-2-3-7(5)10(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyAAHSFLRQRQGOSW-UHFFFAOYSA-N
MW164.23 g/mol
LogP-0.58
Rot. Bonds1

About 2-methylpiperazine-1-sulfinic acid

2-methylpiperazine-1-sulfinic acid (PubChem CID 89262183) has the molecular formula C5H12N2O2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-methylpiperazine-1-sulfinic acid.

Molecular Properties

Compound Name2-methylpiperazine-1-sulfinic acid
PubChem CID89262183
Molecular FormulaC5H12N2O2S
Molecular Weight164.23 g/mol
Exact Mass164.06
IUPAC Name2-methylpiperazine-1-sulfinic acid
SMILESCC1CNCCN1S(=O)O
InChIInChI=1S/C5H12N2O2S/c1-5-4-6-2-3-7(5)10(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyAAHSFLRQRQGOSW-UHFFFAOYSA-N
XLogP-0.58
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-0.58
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-methylpiperazine-1-sulfinic acid?
The IUPAC name of 2-methylpiperazine-1-sulfinic acid (CID 89262183) is 2-methylpiperazine-1-sulfinic acid.
What is the SMILES notation for 2-methylpiperazine-1-sulfinic acid?
The canonical SMILES for 2-methylpiperazine-1-sulfinic acid is CC1CNCCN1S(=O)O.
What is the InChIKey of 2-methylpiperazine-1-sulfinic acid?
The InChIKey is AAHSFLRQRQGOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2S/c1-5-4-6-2-3-7(5)10(8)9/h5-6H,2-4H2,1H3,(H,8,9).
What are the key properties of 2-methylpiperazine-1-sulfinic acid?
2-methylpiperazine-1-sulfinic acid has a molecular weight of 164.23 g/mol, XLogP of -0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpiperazine-1-sulfinic acid is sourced from PubChem (CID 89262183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).