4-piperazin-1-ylbutyl sulfite

C8H17N2O3S- — CID 57144560

IUPAC4-piperazin-1-ylbutyl sulfite
SMILESO=S([O-])OCCCCN1CCNCC1
InChIInChI=1S/C8H18N2O3S/c11-14(12)13-8-2-1-5-10-6-3-9-4-7-10/h9H,1-8H2,(H,11,12)/p-1
InChIKeyPRDCXQSKPAZENH-UHFFFAOYSA-M
MW221.30 g/mol
LogP-0.52
Rot. Bonds6

About 4-piperazin-1-ylbutyl sulfite

4-piperazin-1-ylbutyl sulfite (PubChem CID 57144560) has the molecular formula C8H17N2O3S- and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-piperazin-1-ylbutyl sulfite.

Molecular Properties

Compound Name4-piperazin-1-ylbutyl sulfite
PubChem CID57144560
Molecular FormulaC8H17N2O3S-
Molecular Weight221.30 g/mol
Exact Mass221.10
IUPAC Name4-piperazin-1-ylbutyl sulfite
SMILESO=S([O-])OCCCCN1CCNCC1
InChIInChI=1S/C8H18N2O3S/c11-14(12)13-8-2-1-5-10-6-3-9-4-7-10/h9H,1-8H2,(H,11,12)/p-1
InChIKeyPRDCXQSKPAZENH-UHFFFAOYSA-M
XLogP-0.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-morpholin-4-ylbutyl sulfite
CID 91525212
3-pyrrolidin-1-ylpropyl sulfite
CID 174785148
4-piperazin-1-ylbutyl formate;hydrochloride
CID 174611710
piperazin-1-ylmethanesulfinate
CID 57182444
azane;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl sulfite
CID 174892913
ethane;1-(5-methoxypentyl)piperazine;propane
CID 156802443
1-(6-propan-2-yloxyhexyl)piperazine
CID 148670601
3-(4-phenylpiperazin-1-yl)propyl sulfite
CID 174503214
ethane;4-(2-piperazin-1-ylethoxy)butan-1-ol
CID 142367721
3-piperazin-1-ylpropan-1-ol;dihydrochloride
CID 22460998
1-(3-cyclopropylsulfinylpropyl)piperazine
CID 84682171
1-tricosylpiperazine
CID 130183651

Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-ylbutyl sulfite?
The IUPAC name of 4-piperazin-1-ylbutyl sulfite (CID 57144560) is 4-piperazin-1-ylbutyl sulfite.
What is the SMILES notation for 4-piperazin-1-ylbutyl sulfite?
The canonical SMILES for 4-piperazin-1-ylbutyl sulfite is O=S([O-])OCCCCN1CCNCC1.
What is the InChIKey of 4-piperazin-1-ylbutyl sulfite?
The InChIKey is PRDCXQSKPAZENH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N2O3S/c11-14(12)13-8-2-1-5-10-6-3-9-4-7-10/h9H,1-8H2,(H,11,12)/p-1.
What are the key properties of 4-piperazin-1-ylbutyl sulfite?
4-piperazin-1-ylbutyl sulfite has a molecular weight of 221.30 g/mol, XLogP of -0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-ylbutyl sulfite is sourced from PubChem (CID 57144560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).