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

C13H26N2OS — CID 66232817

IUPAC2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone
SMILESCC(N)CCSCC(=O)N1CCCCCCC1
InChIInChI=1S/C13H26N2OS/c1-12(14)7-10-17-11-13(16)15-8-5-3-2-4-6-9-15/h12H,2-11,14H2,1H3
InChIKeyDEYJFSAJAAGYRP-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.25
Rot. Bonds5

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

2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone (PubChem CID 66232817) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone
PubChem CID66232817
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone
SMILESCC(N)CCSCC(=O)N1CCCCCCC1
InChIInChI=1S/C13H26N2OS/c1-12(14)7-10-17-11-13(16)15-8-5-3-2-4-6-9-15/h12H,2-11,14H2,1H3
InChIKeyDEYJFSAJAAGYRP-UHFFFAOYSA-N
XLogP2.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.25
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-(azetidin-1-yl)ethanone
CID 66234627
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641
2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 66232847
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
(3R)-3-amino-1-piperidin-1-ylbutan-1-one
CID 59102647
1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid
CID 119167488
2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 43176433
1-(azepan-1-yl)-2-(3-hydroxypropylsulfanyl)ethanone
CID 66114073
2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 60929526
2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide
CID 66233957
2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone
CID 114236320
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile
CID 82531324

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone?
The IUPAC name of 2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone (CID 66232817) is 2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone.
What is the SMILES notation for 2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone?
The canonical SMILES for 2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone is CC(N)CCSCC(=O)N1CCCCCCC1.
What is the InChIKey of 2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone?
The InChIKey is DEYJFSAJAAGYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-12(14)7-10-17-11-13(16)15-8-5-3-2-4-6-9-15/h12H,2-11,14H2,1H3.
What are the key properties of 2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone?
2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone has a molecular weight of 258.43 g/mol, XLogP of 2.25, 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-(azocan-1-yl)ethanone is sourced from PubChem (CID 66232817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).