2-(4-aminobutan-2-ylsulfanyl)-1-(azepan-1-yl)propan-1-one

C13H26N2OS — CID 66228390

IUPAC2-(4-aminobutan-2-ylsulfanyl)-1-(azepan-1-yl)propan-1-one
SMILESCC(CCN)SC(C)C(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2OS/c1-11(7-8-14)17-12(2)13(16)15-9-5-3-4-6-10-15/h11-12H,3-10,14H2,1-2H3
InChIKeyXJUZMBPUUPAJJA-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.25
Rot. Bonds5

About 2-(4-aminobutan-2-ylsulfanyl)-1-(azepan-1-yl)propan-1-one

2-(4-aminobutan-2-ylsulfanyl)-1-(azepan-1-yl)propan-1-one (PubChem CID 66228390) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 2-(4-aminobutan-2-ylsulfanyl)-1-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-aminobutan-2-ylsulfanyl)-1-(azepan-1-yl)propan-1-one
PubChem CID66228390
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name2-(4-aminobutan-2-ylsulfanyl)-1-(azepan-1-yl)propan-1-one
SMILESCC(CCN)SC(C)C(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2OS/c1-11(7-8-14)17-12(2)13(16)15-9-5-3-4-6-10-15/h11-12H,3-10,14H2,1-2H3
InChIKeyXJUZMBPUUPAJJA-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

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Related Compounds

2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43086548
2,4-diamino-1-piperidin-1-ylbutan-1-one
CID 24906298
2-(4-aminobutan-2-ylsulfinyl)-1-piperidin-1-ylpropan-1-one
CID 81195879
(2S)-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 96537581
2-(3-amino-2-methylpropyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 66226966
1-(azocan-1-yl)-2-methylpropan-1-one
CID 17164385
2-amino-1-(azocan-1-yl)pentan-1-one;hydrochloride
CID 119264220
2-amino-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylbutanoic acid
CID 54933661
2-(3-aminopropylsulfinyl)-1-piperidin-1-ylpropan-1-one
CID 81187675
2-[2-aminoethyl(propan-2-yl)amino]-1-(azepan-1-yl)propan-1-one
CID 61350499
(2R)-2-hydroxy-1-piperidin-1-ylpropan-1-one
CID 91806212
(2R)-1-(azocan-1-yl)-2-hydroxypropan-1-one
CID 130736139

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutan-2-ylsulfanyl)-1-(azepan-1-yl)propan-1-one?
The IUPAC name of 2-(4-aminobutan-2-ylsulfanyl)-1-(azepan-1-yl)propan-1-one (CID 66228390) is 2-(4-aminobutan-2-ylsulfanyl)-1-(azepan-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-aminobutan-2-ylsulfanyl)-1-(azepan-1-yl)propan-1-one?
The canonical SMILES for 2-(4-aminobutan-2-ylsulfanyl)-1-(azepan-1-yl)propan-1-one is CC(CCN)SC(C)C(=O)N1CCCCCC1.
What is the InChIKey of 2-(4-aminobutan-2-ylsulfanyl)-1-(azepan-1-yl)propan-1-one?
The InChIKey is XJUZMBPUUPAJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-11(7-8-14)17-12(2)13(16)15-9-5-3-4-6-10-15/h11-12H,3-10,14H2,1-2H3.
What are the key properties of 2-(4-aminobutan-2-ylsulfanyl)-1-(azepan-1-yl)propan-1-one?
2-(4-aminobutan-2-ylsulfanyl)-1-(azepan-1-yl)propan-1-one 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-(4-aminobutan-2-ylsulfanyl)-1-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 66228390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).