2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid

C11H22N2O3S — CID 105355513

IUPAC2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)CCN1CCN(C)CC1
InChIInChI=1S/C11H22N2O3S/c1-3-10(11(14)15)17(16)9-8-13-6-4-12(2)5-7-13/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyIRBFIYCKFHDYMD-UHFFFAOYSA-N
MW262.37 g/mol
LogP-0.15
Rot. Bonds6

About 2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid

2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid (PubChem CID 105355513) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid
PubChem CID105355513
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)CCN1CCN(C)CC1
InChIInChI=1S/C11H22N2O3S/c1-3-10(11(14)15)17(16)9-8-13-6-4-12(2)5-7-13/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyIRBFIYCKFHDYMD-UHFFFAOYSA-N
XLogP-0.15
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-propylsulfinylbutanoic acid
CID 61304744
2-ethyl-4-(4-methylpiperazin-1-yl)butanoic acid
CID 67309269
2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
CID 107913266
(2R)-2-methyl-3-(4-methylpiperazin-1-yl)propanoic acid
CID 51704160
methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate
CID 82891588
2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid
CID 105355540
2-amino-3-(4-methylpiperazin-1-yl)propanoic acid
CID 10611336
3-methyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
CID 107913267
2-[(4-methylpiperazin-1-yl)methyl]hexanoic acid
CID 142749204
2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid
CID 105355643
3-methyl-2-(4-methylpiperazin-1-yl)pentanoic acid
CID 65420109
3-methyl-2-(2-morpholin-4-ylethylsulfinyl)butanoic acid
CID 105355961

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid (CID 105355513) is 2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid is CCC(C(=O)O)S(=O)CCN1CCN(C)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid?
The InChIKey is IRBFIYCKFHDYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-3-10(11(14)15)17(16)9-8-13-6-4-12(2)5-7-13/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid?
2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid has a molecular weight of 262.37 g/mol, XLogP of -0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid is sourced from PubChem (CID 105355513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).