methyl 2-[7-[1-[methyl(methylsulfanyloxy)amino]oxyethyl]naphthalen-2-yl]acetate

C17H21NO4S — CID 58552019

IUPACmethyl 2-[7-[1-[methyl(methylsulfanyloxy)amino]oxyethyl]naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1ccc2ccc(C(C)ON(C)OSC)cc2c1
InChIInChI=1S/C17H21NO4S/c1-12(21-18(2)22-23-4)15-8-7-14-6-5-13(9-16(14)11-15)10-17(19)20-3/h5-9,11-12H,10H2,1-4H3
InChIKeyGTJGXOOFGKNLKU-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.69
Rot. Bonds7

About methyl 2-[7-[1-[methyl(methylsulfanyloxy)amino]oxyethyl]naphthalen-2-yl]acetate

methyl 2-[7-[1-[methyl(methylsulfanyloxy)amino]oxyethyl]naphthalen-2-yl]acetate (PubChem CID 58552019) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl 2-[7-[1-[methyl(methylsulfanyloxy)amino]oxyethyl]naphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-[1-[methyl(methylsulfanyloxy)amino]oxyethyl]naphthalen-2-yl]acetate
PubChem CID58552019
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Namemethyl 2-[7-[1-[methyl(methylsulfanyloxy)amino]oxyethyl]naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1ccc2ccc(C(C)ON(C)OSC)cc2c1
InChIInChI=1S/C17H21NO4S/c1-12(21-18(2)22-23-4)15-8-7-14-6-5-13(9-16(14)11-15)10-17(19)20-3/h5-9,11-12H,10H2,1-4H3
InChIKeyGTJGXOOFGKNLKU-UHFFFAOYSA-N
XLogP3.69
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(1S)-1-propoxyethyl]phenyl]acetate
CID 124500474
methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate
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methyl 2-[7-[2-(methylamino)butan-2-yl]naphthalen-2-yl]acetate
CID 70641553
methyl 3-[methyl-(2-naphthalen-2-ylacetyl)amino]propanoate
CID 61031185
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate
CID 105426799
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
methyl 2-[7-(methanimidoyloxyamino)naphthalen-2-yl]acetate
CID 118861516
methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate
CID 160802839
methyl 2-(1H-indol-5-yl)acetate
CID 43831379
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310
methyl 3-[(3-methoxy-3-oxopropyl)-(1-naphthalen-2-ylethyl)amino]propanoate
CID 22348138

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[1-[methyl(methylsulfanyloxy)amino]oxyethyl]naphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[7-[1-[methyl(methylsulfanyloxy)amino]oxyethyl]naphthalen-2-yl]acetate (CID 58552019) is methyl 2-[7-[1-[methyl(methylsulfanyloxy)amino]oxyethyl]naphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[7-[1-[methyl(methylsulfanyloxy)amino]oxyethyl]naphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[7-[1-[methyl(methylsulfanyloxy)amino]oxyethyl]naphthalen-2-yl]acetate is COC(=O)Cc1ccc2ccc(C(C)ON(C)OSC)cc2c1.
What is the InChIKey of methyl 2-[7-[1-[methyl(methylsulfanyloxy)amino]oxyethyl]naphthalen-2-yl]acetate?
The InChIKey is GTJGXOOFGKNLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-12(21-18(2)22-23-4)15-8-7-14-6-5-13(9-16(14)11-15)10-17(19)20-3/h5-9,11-12H,10H2,1-4H3.
What are the key properties of methyl 2-[7-[1-[methyl(methylsulfanyloxy)amino]oxyethyl]naphthalen-2-yl]acetate?
methyl 2-[7-[1-[methyl(methylsulfanyloxy)amino]oxyethyl]naphthalen-2-yl]acetate has a molecular weight of 335.43 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[1-[methyl(methylsulfanyloxy)amino]oxyethyl]naphthalen-2-yl]acetate is sourced from PubChem (CID 58552019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).