methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate

C12H24N2O3S — CID 82891588

IUPACmethyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate
SMILESCOC(=O)CC(C)S(=O)CCN1CCN(C)CC1
InChIInChI=1S/C12H24N2O3S/c1-11(10-12(15)17-3)18(16)9-8-14-6-4-13(2)5-7-14/h11H,4-10H2,1-3H3
InChIKeyPQUAFOPVUILBTH-UHFFFAOYSA-N
MW276.40 g/mol
LogP-0.07
Rot. Bonds6

About methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate

methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate (PubChem CID 82891588) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate
PubChem CID82891588
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Namemethyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate
SMILESCOC(=O)CC(C)S(=O)CCN1CCN(C)CC1
InChIInChI=1S/C12H24N2O3S/c1-11(10-12(15)17-3)18(16)9-8-14-6-4-13(2)5-7-14/h11H,4-10H2,1-3H3
InChIKeyPQUAFOPVUILBTH-UHFFFAOYSA-N
XLogP-0.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate
CID 107913251
methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate
CID 66115093
methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate
CID 66115994
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
methyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate
CID 103013336
2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid
CID 105355513
1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate
CID 166761469
methyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate
CID 90967963
ethyl 3-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]butanoate
CID 115537131
propan-2-yl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate
CID 115536096
methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate
CID 107753292

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate?
The IUPAC name of methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate (CID 82891588) is methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate.
What is the SMILES notation for methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate?
The canonical SMILES for methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate is COC(=O)CC(C)S(=O)CCN1CCN(C)CC1.
What is the InChIKey of methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate?
The InChIKey is PQUAFOPVUILBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-11(10-12(15)17-3)18(16)9-8-14-6-4-13(2)5-7-14/h11H,4-10H2,1-3H3.
What are the key properties of methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate?
methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate has a molecular weight of 276.40 g/mol, XLogP of -0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate is sourced from PubChem (CID 82891588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).