piperazin-1-ylmethanesulfinate

C5H11N2O2S- — CID 57182444

IUPACpiperazin-1-ylmethanesulfinate
SMILESO=S([O-])CN1CCNCC1
InChIInChI=1S/C5H12N2O2S/c8-10(9)5-7-3-1-6-2-4-7/h6H,1-5H2,(H,8,9)/p-1
InChIKeyZFHXHBJCSPZERW-UHFFFAOYSA-M
MW163.22 g/mol
LogP-1.27
Rot. Bonds2

About piperazin-1-ylmethanesulfinate

piperazin-1-ylmethanesulfinate (PubChem CID 57182444) has the molecular formula C5H11N2O2S- and a molecular weight of 163.22 g/mol. Its IUPAC name is piperazin-1-ylmethanesulfinate.

Molecular Properties

Compound Namepiperazin-1-ylmethanesulfinate
PubChem CID57182444
Molecular FormulaC5H11N2O2S-
Molecular Weight163.22 g/mol
Exact Mass163.05
IUPAC Namepiperazin-1-ylmethanesulfinate
SMILESO=S([O-])CN1CCNCC1
InChIInChI=1S/C5H12N2O2S/c8-10(9)5-7-3-1-6-2-4-7/h6H,1-5H2,(H,8,9)/p-1
InChIKeyZFHXHBJCSPZERW-UHFFFAOYSA-M
XLogP-1.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-piperazin-1-ylbutyl sulfite
CID 57144560
1-(3-cyclopropylsulfinylpropyl)piperazine
CID 84682171
2-piperazin-1-ylacetyl iodide
CID 153235141
1-(3-methylsulfinylpropyl)-1,4-diazepane
CID 84672724
[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate
CID 174628111
cesium 2-piperazin-1-ylacetate
CID 143618324
imidazolidine-1-sulfinate
CID 57248704
piperazin-1-ylmethanethiol
CID 45087512
2-(1,4-diazepan-1-yl)ethanesulfinic acid
CID 84664343
1-(2-methylsulfinylethyl)-1,4-diazepane
CID 84662880
2-piperazin-1-ylacetaldehyde;hydrochloride
CID 129057449
2-piperazin-1-ylpropane-2-sulfinate;hydrochloride
CID 174672488

Frequently Asked Questions

What is the IUPAC name of piperazin-1-ylmethanesulfinate?
The IUPAC name of piperazin-1-ylmethanesulfinate (CID 57182444) is piperazin-1-ylmethanesulfinate.
What is the SMILES notation for piperazin-1-ylmethanesulfinate?
The canonical SMILES for piperazin-1-ylmethanesulfinate is O=S([O-])CN1CCNCC1.
What is the InChIKey of piperazin-1-ylmethanesulfinate?
The InChIKey is ZFHXHBJCSPZERW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12N2O2S/c8-10(9)5-7-3-1-6-2-4-7/h6H,1-5H2,(H,8,9)/p-1.
What are the key properties of piperazin-1-ylmethanesulfinate?
piperazin-1-ylmethanesulfinate has a molecular weight of 163.22 g/mol, XLogP of -1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-ylmethanesulfinate is sourced from PubChem (CID 57182444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).