2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone

C9H18N2OS — CID 66234627

IUPAC2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone
SMILESCC(N)CCSCC(=O)N1CCC1
InChIInChI=1S/C9H18N2OS/c1-8(10)3-6-13-7-9(12)11-4-2-5-11/h8H,2-7,10H2,1H3
InChIKeyBRWOSUZOGJCCNW-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.69
Rot. Bonds5

About 2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone

2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone (PubChem CID 66234627) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone
PubChem CID66234627
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone
SMILESCC(N)CCSCC(=O)N1CCC1
InChIInChI=1S/C9H18N2OS/c1-8(10)3-6-13-7-9(12)11-4-2-5-11/h8H,2-7,10H2,1H3
InChIKeyBRWOSUZOGJCCNW-UHFFFAOYSA-N
XLogP0.69
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.69
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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Related Compounds

2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone
CID 66232817
2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 66232847
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641
2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 66227467
2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 60929526
1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
CID 66105998
2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide
CID 66233957
(3R)-3-amino-1-piperidin-1-ylbutan-1-one
CID 59102647
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 119492055
1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid
CID 119167488
2-(2-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 66221215

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone?
The IUPAC name of 2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone (CID 66234627) is 2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone.
What is the SMILES notation for 2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone?
The canonical SMILES for 2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone is CC(N)CCSCC(=O)N1CCC1.
What is the InChIKey of 2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone?
The InChIKey is BRWOSUZOGJCCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-8(10)3-6-13-7-9(12)11-4-2-5-11/h8H,2-7,10H2,1H3.
What are the key properties of 2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone?
2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone has a molecular weight of 202.32 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone is sourced from PubChem (CID 66234627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).