methyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate

C22H20O3S — CID 102294167

IUPACmethyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate
SMILESCOC(=O)CSC(CC(=O)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C22H20O3S/c1-25-22(24)15-26-21(14-20(23)17-8-3-2-4-9-17)19-12-11-16-7-5-6-10-18(16)13-19/h2-13,21H,14-15H2,1H3
InChIKeyQFOGOFYPEIALBE-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.06
Rot. Bonds7

About methyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate

methyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate (PubChem CID 102294167) has the molecular formula C22H20O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is methyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate
PubChem CID102294167
Molecular FormulaC22H20O3S
Molecular Weight364.47 g/mol
Exact Mass364.11
IUPAC Namemethyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate
SMILESCOC(=O)CSC(CC(=O)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C22H20O3S/c1-25-22(24)15-26-21(14-20(23)17-8-3-2-4-9-17)19-12-11-16-7-5-6-10-18(16)13-19/h2-13,21H,14-15H2,1H3
InChIKeyQFOGOFYPEIALBE-UHFFFAOYSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate
CID 102294169
methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 102072351
methyl (2R)-2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 177394965
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
methyl 3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361476
methyl (3R)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361475
methyl (3R)-3-amino-3-naphthalen-2-ylpropanoate
CID 29059560
phenacyl 2-naphthalen-2-ylsulfanylacetate
CID 2380984
3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 86240848
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate?
The IUPAC name of methyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate (CID 102294167) is methyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate?
The canonical SMILES for methyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate is COC(=O)CSC(CC(=O)c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of methyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate?
The InChIKey is QFOGOFYPEIALBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3S/c1-25-22(24)15-26-21(14-20(23)17-8-3-2-4-9-17)19-12-11-16-7-5-6-10-18(16)13-19/h2-13,21H,14-15H2,1H3.
What are the key properties of methyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate?
methyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate has a molecular weight of 364.47 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate is sourced from PubChem (CID 102294167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).