[4-(2-chloroethyl)piperazin-1-yl]methanesulfinic acid

C7H15ClN2O2S — CID 174695819

IUPAC[4-(2-chloroethyl)piperazin-1-yl]methanesulfinic acid
SMILESO=S(O)CN1CCN(CCCl)CC1
InChIInChI=1S/C7H15ClN2O2S/c8-1-2-9-3-5-10(6-4-9)7-13(11)12/h1-7H2,(H,11,12)
InChIKeyPBEYGPDZRJOBGI-UHFFFAOYSA-N
MW226.73 g/mol
LogP0.02
Rot. Bonds4

About [4-(2-chloroethyl)piperazin-1-yl]methanesulfinic acid

[4-(2-chloroethyl)piperazin-1-yl]methanesulfinic acid (PubChem CID 174695819) has the molecular formula C7H15ClN2O2S and a molecular weight of 226.73 g/mol. Its IUPAC name is [4-(2-chloroethyl)piperazin-1-yl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(2-chloroethyl)piperazin-1-yl]methanesulfinic acid
PubChem CID174695819
Molecular FormulaC7H15ClN2O2S
Molecular Weight226.73 g/mol
Exact Mass226.05
IUPAC Name[4-(2-chloroethyl)piperazin-1-yl]methanesulfinic acid
SMILESO=S(O)CN1CCN(CCCl)CC1
InChIInChI=1S/C7H15ClN2O2S/c8-1-2-9-3-5-10(6-4-9)7-13(11)12/h1-7H2,(H,11,12)
InChIKeyPBEYGPDZRJOBGI-UHFFFAOYSA-N
XLogP0.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-4-[3-[4-(2-chloroethyl)piperazin-1-yl]propyl]piperazine;tetrahydrochloride
CID 3042591
4-(2-chloroethyl)piperazine-1-carboxamide
CID 2757510
2-piperidin-1-ylethanesulfinic acid
CID 59286125
methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate
CID 114466217
[(3S)-3-aminopyrrolidin-1-yl]methanesulfinic acid
CID 174569351
[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinic acid
CID 130187539
1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
CID 82032370
3-[4-(2-chloroethyl)piperazin-1-yl]-3-ethoxypropanoic acid
CID 54081148
1-butyl-4-(2-chloroethyl)-1,4-diazepane
CID 63387859
1-(2-chloroethyl)-4-cyclopentylpiperazine
CID 4741622
1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpentan-1-one
CID 63395391
1-[4-(2-chloroethyl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 112603944

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]methanesulfinic acid?
The IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]methanesulfinic acid (CID 174695819) is [4-(2-chloroethyl)piperazin-1-yl]methanesulfinic acid.
What is the SMILES notation for [4-(2-chloroethyl)piperazin-1-yl]methanesulfinic acid?
The canonical SMILES for [4-(2-chloroethyl)piperazin-1-yl]methanesulfinic acid is O=S(O)CN1CCN(CCCl)CC1.
What is the InChIKey of [4-(2-chloroethyl)piperazin-1-yl]methanesulfinic acid?
The InChIKey is PBEYGPDZRJOBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClN2O2S/c8-1-2-9-3-5-10(6-4-9)7-13(11)12/h1-7H2,(H,11,12).
What are the key properties of [4-(2-chloroethyl)piperazin-1-yl]methanesulfinic acid?
[4-(2-chloroethyl)piperazin-1-yl]methanesulfinic acid has a molecular weight of 226.73 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)piperazin-1-yl]methanesulfinic acid is sourced from PubChem (CID 174695819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).