4-ethylpiperazine-1-sulfinate

C6H13N2O2S- — CID 56992320

IUPAC4-ethylpiperazine-1-sulfinate
SMILESCCN1CCN(S(=O)[O-])CC1
InChIInChI=1S/C6H14N2O2S/c1-2-7-3-5-8(6-4-7)11(9)10/h2-6H2,1H3,(H,9,10)/p-1
InChIKeyZCWFQHNDGAWILH-UHFFFAOYSA-M
MW177.25 g/mol
LogP-0.58
Rot. Bonds2

About 4-ethylpiperazine-1-sulfinate

4-ethylpiperazine-1-sulfinate (PubChem CID 56992320) has the molecular formula C6H13N2O2S- and a molecular weight of 177.25 g/mol. Its IUPAC name is 4-ethylpiperazine-1-sulfinate.

Molecular Properties

Compound Name4-ethylpiperazine-1-sulfinate
PubChem CID56992320
Molecular FormulaC6H13N2O2S-
Molecular Weight177.25 g/mol
Exact Mass177.07
IUPAC Name4-ethylpiperazine-1-sulfinate
SMILESCCN1CCN(S(=O)[O-])CC1
InChIInChI=1S/C6H14N2O2S/c1-2-7-3-5-8(6-4-7)11(9)10/h2-6H2,1H3,(H,9,10)/p-1
InChIKeyZCWFQHNDGAWILH-UHFFFAOYSA-M
XLogP-0.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylpiperazine-1-sulfonyl Chloride
CID 11171617
4-Methylpiperazine-1-sulfonamide
CID 14326005
4-Methyl-1-piperazinesulfonylchloride hydrochloride
CID 18798705
4-Ethylpiperazine-1-sulfonamide
CID 43131916
4-Methylpiperazine-1-sulfonyl fluoride
CID 88582037
4-Methylpiperazine-1-sulfonyl azide
CID 214689
N,N,4-trimethylpiperazine-1-sulfonamide
CID 1483004
4-ethyl-N,N-dimethylpiperazine-1-sulfonamide
CID 3758380
4-Methylpiperazine-1-sulfonic acid
CID 14799127
4-Ethylpiperazine-1-sulfonyl chloride
CID 16781113
Carbanide;4-ethylpiperazine-1-sulfinic acid;tungsten
CID 21334664
4-Ethylpiperazine-1-sulfonyl chloride hydrochloride
CID 21973140

Frequently Asked Questions

What is the IUPAC name of 4-ethylpiperazine-1-sulfinate?
The IUPAC name of 4-ethylpiperazine-1-sulfinate (CID 56992320) is 4-ethylpiperazine-1-sulfinate.
What is the SMILES notation for 4-ethylpiperazine-1-sulfinate?
The canonical SMILES for 4-ethylpiperazine-1-sulfinate is CCN1CCN(S(=O)[O-])CC1.
What is the InChIKey of 4-ethylpiperazine-1-sulfinate?
The InChIKey is ZCWFQHNDGAWILH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14N2O2S/c1-2-7-3-5-8(6-4-7)11(9)10/h2-6H2,1H3,(H,9,10)/p-1.
What are the key properties of 4-ethylpiperazine-1-sulfinate?
4-ethylpiperazine-1-sulfinate has a molecular weight of 177.25 g/mol, XLogP of -0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylpiperazine-1-sulfinate is sourced from PubChem (CID 56992320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).