3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one

C13H17N3OS — CID 66229525

IUPAC3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
SMILESCC(CCN)SCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C13H17N3OS/c1-9(6-7-14)18-8-12-13(17)16-11-5-3-2-4-10(11)15-12/h2-5,9H,6-8,14H2,1H3,(H,16,17)
InChIKeyLCXNWIXHVJJEPK-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.89
Rot. Bonds5

About 3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one

3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one (PubChem CID 66229525) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
PubChem CID66229525
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
SMILESCC(CCN)SCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C13H17N3OS/c1-9(6-7-14)18-8-12-13(17)16-11-5-3-2-4-10(11)15-12/h2-5,9H,6-8,14H2,1H3,(H,16,17)
InChIKeyLCXNWIXHVJJEPK-UHFFFAOYSA-N
XLogP1.89
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
CID 66135922
2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid
CID 43352484
3-[(2-hydroxyphenyl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 62000689
3-[[2-aminoethyl(methyl)amino]methyl]-1H-quinoxalin-2-one
CID 55103508
3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one
CID 134065176
3-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 43304036
3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 61468885
(2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid
CID 104876248
2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole
CID 886868
3-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-1H-quinoxalin-2-one
CID 79653099
2-[2-methylpropyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]acetic acid
CID 63066089
3-[[ethyl(2-hydroxyethyl)amino]methyl]-1H-quinoxalin-2-one
CID 62022162

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one?
The IUPAC name of 3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one (CID 66229525) is 3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one?
The canonical SMILES for 3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one is CC(CCN)SCc1nc2ccccc2[nH]c1=O.
What is the InChIKey of 3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one?
The InChIKey is LCXNWIXHVJJEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9(6-7-14)18-8-12-13(17)16-11-5-3-2-4-10(11)15-12/h2-5,9H,6-8,14H2,1H3,(H,16,17).
What are the key properties of 3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one?
3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one has a molecular weight of 263.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 66229525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).