3-[1-(1-methylpiperidin-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol

C13H28N2OS — CID 103785232

IUPAC3-[1-(1-methylpiperidin-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC(C)C1CCN(C)CC1
InChIInChI=1S/C13H28N2OS/c1-10(12-5-7-15(3)8-6-12)14-11(2)13(9-16)17-4/h10-14,16H,5-9H2,1-4H3
InChIKeyHJERBZTXRKLGOX-UHFFFAOYSA-N
MW260.45 g/mol
LogP1.42
Rot. Bonds6

About 3-[1-(1-methylpiperidin-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol

3-[1-(1-methylpiperidin-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 103785232) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is 3-[1-(1-methylpiperidin-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[1-(1-methylpiperidin-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol
PubChem CID103785232
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Name3-[1-(1-methylpiperidin-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC(C)C1CCN(C)CC1
InChIInChI=1S/C13H28N2OS/c1-10(12-5-7-15(3)8-6-12)14-11(2)13(9-16)17-4/h10-14,16H,5-9H2,1-4H3
InChIKeyHJERBZTXRKLGOX-UHFFFAOYSA-N
XLogP1.42
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-methylpiperidin-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[1-(1-methylpiperidin-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol (CID 103785232) is 3-[1-(1-methylpiperidin-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[1-(1-methylpiperidin-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[1-(1-methylpiperidin-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NC(C)C1CCN(C)CC1.
What is the InChIKey of 3-[1-(1-methylpiperidin-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is HJERBZTXRKLGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-10(12-5-7-15(3)8-6-12)14-11(2)13(9-16)17-4/h10-14,16H,5-9H2,1-4H3.
What are the key properties of 3-[1-(1-methylpiperidin-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol?
3-[1-(1-methylpiperidin-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 260.45 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-methylpiperidin-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 103785232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).