6-(2,4-difluorophenoxy)-5-(methylsulfanylamino)-2,3-dihydroinden-1-one

C16H13F2NO2S — CID 142003228

IUPAC6-(2,4-difluorophenoxy)-5-(methylsulfanylamino)-2,3-dihydroinden-1-one
SMILESCSNc1cc2c(cc1Oc1ccc(F)cc1F)C(=O)CC2
InChIInChI=1S/C16H13F2NO2S/c1-22-19-13-6-9-2-4-14(20)11(9)8-16(13)21-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
InChIKeyUVZCGUYEGIMZHW-UHFFFAOYSA-N
MW321.35 g/mol
LogP4.58
Rot. Bonds4

About 6-(2,4-difluorophenoxy)-5-(methylsulfanylamino)-2,3-dihydroinden-1-one

6-(2,4-difluorophenoxy)-5-(methylsulfanylamino)-2,3-dihydroinden-1-one (PubChem CID 142003228) has the molecular formula C16H13F2NO2S and a molecular weight of 321.35 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-5-(methylsulfanylamino)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-(2,4-difluorophenoxy)-5-(methylsulfanylamino)-2,3-dihydroinden-1-one
PubChem CID142003228
Molecular FormulaC16H13F2NO2S
Molecular Weight321.35 g/mol
Exact Mass321.06
IUPAC Name6-(2,4-difluorophenoxy)-5-(methylsulfanylamino)-2,3-dihydroinden-1-one
SMILESCSNc1cc2c(cc1Oc1ccc(F)cc1F)C(=O)CC2
InChIInChI=1S/C16H13F2NO2S/c1-22-19-13-6-9-2-4-14(20)11(9)8-16(13)21-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
InChIKeyUVZCGUYEGIMZHW-UHFFFAOYSA-N
XLogP4.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2,4-difluorophenyl)sulfanyl-5-methyl-2,3-dihydroinden-1-one
CID 20664043
N-(1-oxo-6-phenoxy-2,3-dihydroinden-5-yl)acetamide
CID 12908981
N-[6-(2-chloro-4-fluorophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]methanesulfonamide
CID 10221717
N-[6-(2,4-difluoroanilino)-1-oxo-2,3-dihydroinden-5-yl]-N-methylsulfonylmethanesulfonamide
CID 10598721
N-[2-(2,4-difluorophenoxy)-4-methylphenyl]methanesulfonamide
CID 10358200
6-amino-7-(2,4-difluorophenoxy)-3,4-dihydro-1H-quinolin-2-one
CID 43455648
7-amino-6-(2,4-difluorophenoxy)-3,4-dihydro-1H-quinolin-2-one
CID 43449941
2-(2,4-difluorophenoxy)-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene
CID 57078139
2-chloro-4-fluoro-N-methylsulfanylaniline;ethane
CID 145359460
6-(4-fluoro-2-methylphenoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 118598160
7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one
CID 91614645
3-(2,4-difluorophenoxy)-4-(methanesulfonamido)benzoic acid
CID 10472595

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-5-(methylsulfanylamino)-2,3-dihydroinden-1-one?
The IUPAC name of 6-(2,4-difluorophenoxy)-5-(methylsulfanylamino)-2,3-dihydroinden-1-one (CID 142003228) is 6-(2,4-difluorophenoxy)-5-(methylsulfanylamino)-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-(2,4-difluorophenoxy)-5-(methylsulfanylamino)-2,3-dihydroinden-1-one?
The canonical SMILES for 6-(2,4-difluorophenoxy)-5-(methylsulfanylamino)-2,3-dihydroinden-1-one is CSNc1cc2c(cc1Oc1ccc(F)cc1F)C(=O)CC2.
What is the InChIKey of 6-(2,4-difluorophenoxy)-5-(methylsulfanylamino)-2,3-dihydroinden-1-one?
The InChIKey is UVZCGUYEGIMZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO2S/c1-22-19-13-6-9-2-4-14(20)11(9)8-16(13)21-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3.
What are the key properties of 6-(2,4-difluorophenoxy)-5-(methylsulfanylamino)-2,3-dihydroinden-1-one?
6-(2,4-difluorophenoxy)-5-(methylsulfanylamino)-2,3-dihydroinden-1-one has a molecular weight of 321.35 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenoxy)-5-(methylsulfanylamino)-2,3-dihydroinden-1-one is sourced from PubChem (CID 142003228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).