[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane

C17H20F3O2S2+ — CID 171929339

IUPAC[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane
SMILESCOc1ccc(C(=O)C[S+](C)C(F)(F)F)c2ccccc12.CSC
InChIInChI=1S/C15H14F3O2S.C2H6S/c1-20-14-8-7-11(10-5-3-4-6-12(10)14)13(19)9-21(2)15(16,17)18;1-3-2/h3-8H,9H2,1-2H3;1-2H3/q+1;
InChIKeyIXMQGISYPRCSSP-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.78
Rot. Bonds4

About [2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane

[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane (PubChem CID 171929339) has the molecular formula C17H20F3O2S2+ and a molecular weight of 377.47 g/mol. Its IUPAC name is [2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane.

Molecular Properties

Compound Name[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane
PubChem CID171929339
Molecular FormulaC17H20F3O2S2+
Molecular Weight377.47 g/mol
Exact Mass377.09
IUPAC Name[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane
SMILESCOc1ccc(C(=O)C[S+](C)C(F)(F)F)c2ccccc12.CSC
InChIInChI=1S/C15H14F3O2S.C2H6S/c1-20-14-8-7-11(10-5-3-4-6-12(10)14)13(19)9-21(2)15(16,17)18;1-3-2/h3-8H,9H2,1-2H3;1-2H3/q+1;
InChIKeyIXMQGISYPRCSSP-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxynaphthalen-1-yl)-2-methylsulfanylethanone
CID 147751459
2-[2-(4-methoxynaphthalen-1-yl)-2-oxoethoxy]acetic acid
CID 61328364
4-(4-methoxynaphthalen-1-yl)-4-oxobutanamide
CID 91102040
[4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium
CID 149125335
4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid
CID 56993701
3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one
CID 43588937
2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone
CID 103206613
2-(4-aminophenoxy)-1-(4-methoxynaphthalen-1-yl)ethanone
CID 46307754
4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid
CID 18323583
[2-(2-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596344
2-(2-hydroxyethylamino)ethanol;4-(4-methoxynaphthalen-1-yl)-4-oxobutanoic acid
CID 71587270
1-(4-methoxynaphthalen-1-yl)-2-[[[[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethyl-λ4-sulfanyl]oxy-(2,3,4,5,6-pentafluorophenyl)boranyl]oxy-dimethyl-λ4-sulfanyl]ethanone
CID 164898856

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane?
The IUPAC name of [2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane (CID 171929339) is [2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane.
What is the SMILES notation for [2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane?
The canonical SMILES for [2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane is COc1ccc(C(=O)C[S+](C)C(F)(F)F)c2ccccc12.CSC.
What is the InChIKey of [2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane?
The InChIKey is IXMQGISYPRCSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3O2S.C2H6S/c1-20-14-8-7-11(10-5-3-4-6-12(10)14)13(19)9-21(2)15(16,17)18;1-3-2/h3-8H,9H2,1-2H3;1-2H3/q+1;.
What are the key properties of [2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane?
[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane has a molecular weight of 377.47 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane is sourced from PubChem (CID 171929339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).