2-(2-aminoethylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone

C10H20N2OS — CID 43249655

IUPAC2-(2-aminoethylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSCCN)CC1
InChIInChI=1S/C10H20N2OS/c1-9-2-5-12(6-3-9)10(13)8-14-7-4-11/h9H,2-8,11H2,1H3
InChIKeyICSCJSQCRLJMAH-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.94
Rot. Bonds4

About 2-(2-aminoethylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone

2-(2-aminoethylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 43249655) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID43249655
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name2-(2-aminoethylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSCCN)CC1
InChIInChI=1S/C10H20N2OS/c1-9-2-5-12(6-3-9)10(13)8-14-7-4-11/h9H,2-8,11H2,1H3
InChIKeyICSCJSQCRLJMAH-UHFFFAOYSA-N
XLogP0.94
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(2-aminoethylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone (CID 43249655) is 2-(2-aminoethylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CSCCN)CC1.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is ICSCJSQCRLJMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-9-2-5-12(6-3-9)10(13)8-14-7-4-11/h9H,2-8,11H2,1H3.
What are the key properties of 2-(2-aminoethylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone?
2-(2-aminoethylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 216.35 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 43249655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).