methyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate

C17H22O3S2 — CID 10735771

IUPACmethyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate
SMILESCCSC1(SCC)c2ccccc2C(=O)C(C(=O)OC)C1C
InChIInChI=1S/C17H22O3S2/c1-5-21-17(22-6-2)11(3)14(16(19)20-4)15(18)12-9-7-8-10-13(12)17/h7-11,14H,5-6H2,1-4H3
InChIKeyMEBDLKIOPNIUKY-UHFFFAOYSA-N
MW338.49 g/mol
LogP3.97
Rot. Bonds5

About methyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate

methyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate (PubChem CID 10735771) has the molecular formula C17H22O3S2 and a molecular weight of 338.49 g/mol. Its IUPAC name is methyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate
PubChem CID10735771
Molecular FormulaC17H22O3S2
Molecular Weight338.49 g/mol
Exact Mass338.10
IUPAC Namemethyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate
SMILESCCSC1(SCC)c2ccccc2C(=O)C(C(=O)OC)C1C
InChIInChI=1S/C17H22O3S2/c1-5-21-17(22-6-2)11(3)14(16(19)20-4)15(18)12-9-7-8-10-13(12)17/h7-11,14H,5-6H2,1-4H3
InChIKeyMEBDLKIOPNIUKY-UHFFFAOYSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate
CID 14887955
2-acetyl-4,4-bis(ethylsulfanyl)-2,3-dihydronaphthalen-1-one
CID 10638568
methyl 1,1-dimethyl-6-oxo-6aH-cyclopropa[a]indene-1a-carboxylate
CID 12046332
9,9-bis(ethylsulfanyl)fluorene
CID 12616130
(1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate
CID 155801744
methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate
CID 102419080
ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 163595725
methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate
CID 10400424
methyl 3-methyl-4-oxo-2,3-dihydrochromene-2-carboxylate
CID 135026819
(1R,9S,10R)-1-methoxy-10-propan-2-yl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 13479095
methyl 2,2-dimethylspiro[cyclopropane-3,1'-indene]-1-carboxylate
CID 90362386
3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one
CID 23264832

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate (CID 10735771) is methyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate is CCSC1(SCC)c2ccccc2C(=O)C(C(=O)OC)C1C.
What is the InChIKey of methyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate?
The InChIKey is MEBDLKIOPNIUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S2/c1-5-21-17(22-6-2)11(3)14(16(19)20-4)15(18)12-9-7-8-10-13(12)17/h7-11,14H,5-6H2,1-4H3.
What are the key properties of methyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate?
methyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate has a molecular weight of 338.49 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 10735771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).