3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-ol

C11H24N2OS — CID 107771254

IUPAC3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCCN1CCN(C)CC1
InChIInChI=1S/C11H24N2OS/c1-10(14)11(2)15-9-8-13-6-4-12(3)5-7-13/h10-11,14H,4-9H2,1-3H3
InChIKeyVHABCBZUTJNWNF-UHFFFAOYSA-N
MW232.39 g/mol
LogP0.74
Rot. Bonds5

About 3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-ol

3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-ol (PubChem CID 107771254) has the molecular formula C11H24N2OS and a molecular weight of 232.39 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-ol
PubChem CID107771254
Molecular FormulaC11H24N2OS
Molecular Weight232.39 g/mol
Exact Mass232.16
IUPAC Name3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCCN1CCN(C)CC1
InChIInChI=1S/C11H24N2OS/c1-10(14)11(2)15-9-8-13-6-4-12(3)5-7-13/h10-11,14H,4-9H2,1-3H3
InChIKeyVHABCBZUTJNWNF-UHFFFAOYSA-N
XLogP0.74
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-ol?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-ol (CID 107771254) is 3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-ol.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-ol?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-ol is CC(O)C(C)SCCN1CCN(C)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-ol?
The InChIKey is VHABCBZUTJNWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2OS/c1-10(14)11(2)15-9-8-13-6-4-12(3)5-7-13/h10-11,14H,4-9H2,1-3H3.
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-ol?
3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-ol has a molecular weight of 232.39 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-ol is sourced from PubChem (CID 107771254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).