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

C13H16N2O2S — CID 66135922

IUPAC3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
SMILESCC(CCO)SCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C13H16N2O2S/c1-9(6-7-16)18-8-12-13(17)15-11-5-3-2-4-10(11)14-12/h2-5,9,16H,6-8H2,1H3,(H,15,17)
InChIKeyXPASZJDZFSVHOL-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.93
Rot. Bonds5

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

3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one (PubChem CID 66135922) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
PubChem CID66135922
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
SMILESCC(CCO)SCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C13H16N2O2S/c1-9(6-7-16)18-8-12-13(17)15-11-5-3-2-4-10(11)14-12/h2-5,9,16H,6-8H2,1H3,(H,15,17)
InChIKeyXPASZJDZFSVHOL-UHFFFAOYSA-N
XLogP1.93
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
CID 66229525
2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid
CID 43352484
3-[(2-hydroxyphenyl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 62000689
3-[[ethyl(2-hydroxyethyl)amino]methyl]-1H-quinoxalin-2-one
CID 62022162
3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one
CID 134065176
(2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid
CID 104876248
3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one
CID 103864994
2-[2-methylpropyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]acetic acid
CID 63066089
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
1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
CID 46390482
2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole
CID 886868

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one?
The IUPAC name of 3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one (CID 66135922) is 3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one?
The canonical SMILES for 3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one is CC(CCO)SCc1nc2ccccc2[nH]c1=O.
What is the InChIKey of 3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one?
The InChIKey is XPASZJDZFSVHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9(6-7-16)18-8-12-13(17)15-11-5-3-2-4-10(11)14-12/h2-5,9,16H,6-8H2,1H3,(H,15,17).
What are the key properties of 3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one?
3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one has a molecular weight of 264.35 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 66135922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).