2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone

C9H18N2OS — CID 66227467

IUPAC2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone
SMILESCC(CN)CSCC(=O)N1CCC1
InChIInChI=1S/C9H18N2OS/c1-8(5-10)6-13-7-9(12)11-3-2-4-11/h8H,2-7,10H2,1H3
InChIKeyJXWWMAZOIBUSCL-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.55
Rot. Bonds5

About 2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone

2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone (PubChem CID 66227467) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone
PubChem CID66227467
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone
SMILESCC(CN)CSCC(=O)N1CCC1
InChIInChI=1S/C9H18N2OS/c1-8(5-10)6-13-7-9(12)11-3-2-4-11/h8H,2-7,10H2,1H3
InChIKeyJXWWMAZOIBUSCL-UHFFFAOYSA-N
XLogP0.55
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 ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
CID 66105998
2-(3-amino-2-methylpropyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 66226077
4-amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 81070855
2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone
CID 66234627
2-(3-amino-2-methylpropyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 66226966
2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 43176433
2-(3-amino-2-methylpropyl)sulfanyl-N,N-dimethylacetamide
CID 66227187
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
CID 79682454
2-(2-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 66221215
2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone
CID 66232817
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone?
The IUPAC name of 2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone (CID 66227467) is 2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone.
What is the SMILES notation for 2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone?
The canonical SMILES for 2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone is CC(CN)CSCC(=O)N1CCC1.
What is the InChIKey of 2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone?
The InChIKey is JXWWMAZOIBUSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-8(5-10)6-13-7-9(12)11-3-2-4-11/h8H,2-7,10H2,1H3.
What are the key properties of 2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone?
2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone has a molecular weight of 202.32 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone is sourced from PubChem (CID 66227467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).