2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one

C20H20O3S — CID 118917694

IUPAC2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one
SMILESCC(C)C(=O)c1ccc2c(c1)Sc1cc(C(=O)C(C)C)ccc1O2
InChIInChI=1S/C20H20O3S/c1-11(2)19(21)13-5-7-15-17(9-13)24-18-10-14(20(22)12(3)4)6-8-16(18)23-15/h5-12H,1-4H3
InChIKeyPFHMZFHAAXCZQS-UHFFFAOYSA-N
MW340.44 g/mol
LogP5.62
Rot. Bonds4

About 2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one

2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one (PubChem CID 118917694) has the molecular formula C20H20O3S and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one
PubChem CID118917694
Molecular FormulaC20H20O3S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Name2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one
SMILESCC(C)C(=O)c1ccc2c(c1)Sc1cc(C(=O)C(C)C)ccc1O2
InChIInChI=1S/C20H20O3S/c1-11(2)19(21)13-5-7-15-17(9-13)24-18-10-14(20(22)12(3)4)6-8-16(18)23-15/h5-12H,1-4H3
InChIKeyPFHMZFHAAXCZQS-UHFFFAOYSA-N
XLogP5.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one
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1-[3-chloro-4-(hydroxymethyl)phenyl]-2-methylpropan-1-one
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2-methyl-1-(6-methylnaphthalen-2-yl)propan-1-one
CID 13199366
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
1-(3-amino-4-hydroxyphenyl)-2-methylpropan-1-one
CID 82064058
2-methyl-1-(4-sulfanylphenyl)propan-1-one
CID 13166665
1-(6-bromonaphthalen-2-yl)-2-methylpropan-1-one
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3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 126730967
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one (CID 118917694) is 2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one is CC(C)C(=O)c1ccc2c(c1)Sc1cc(C(=O)C(C)C)ccc1O2.
What is the InChIKey of 2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one?
The InChIKey is PFHMZFHAAXCZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3S/c1-11(2)19(21)13-5-7-15-17(9-13)24-18-10-14(20(22)12(3)4)6-8-16(18)23-15/h5-12H,1-4H3.
What are the key properties of 2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one?
2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one has a molecular weight of 340.44 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one is sourced from PubChem (CID 118917694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).