1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione

C18H16O3S — CID 78324154

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)SCCO2)c1ccccc1
InChIInChI=1S/C18H16O3S/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12H,7-8,10-11H2
InChIKeyMFRNZNRRGPCYRK-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.02
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione

1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione (PubChem CID 78324154) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione
PubChem CID78324154
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)SCCO2)c1ccccc1
InChIInChI=1S/C18H16O3S/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12H,7-8,10-11H2
InChIKeyMFRNZNRRGPCYRK-UHFFFAOYSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Ethoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5378514
1-(4-Methoxyphenyl)-2-((3-methoxyphenyl)thio) ethanone
CID 10108176
1-(10,10-Dioxophenoxathiin-2-yl)ethanone
CID 515177
7-Methoxythiochroman-4-one
CID 849527
(Z)-3-(4-methoxybenzylidene)thiochroman-4-one
CID 6364803
7-methoxy-2-methyl-2,3-dihydro-4H-thiochromen-4-one
CID 3423606
1-(8-Acetyl-10,10-dioxophenoxathiin-3-yl)ethanone
CID 10757764
4-(4-Ethoxyphenyl)-2-[(4-methylphenyl)sulfanyl]-4-oxobutanoic acid
CID 3912200
3-(4-Methoxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11727777
1-(8-Acetylphenoxathiin-2-yl)ethanone
CID 467587
2-Acetylphenoxathiin
CID 515174
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78320374

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione (CID 78324154) is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione is O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1ccccc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione?
The InChIKey is MFRNZNRRGPCYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12H,7-8,10-11H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione?
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione has a molecular weight of 312.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione is sourced from PubChem (CID 78324154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).