dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium

C34H48O6S2+2 — CID 158548261

IUPACdimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium
SMILESC[S+](C)c1ccc(OCC(=O)OC(C)(C)C)c2ccccc12.Cc1cc([S+](C)C)cc(C)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C18H23O3S.C16H25O3S/c1-18(2,3)21-17(19)12-20-15-10-11-16(22(4)5)14-9-7-6-8-13(14)15;1-11-8-13(20(6)7)9-12(2)15(11)18-10-14(17)19-16(3,4)5/h6-11H,12H2,1-5H3;8-9H,10H2,1-7H3/q2*+1
InChIKeyHPJZMNKDCPTHIS-UHFFFAOYSA-N
MW616.89 g/mol
LogP7.06
Rot. Bonds8

About dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium

dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium (PubChem CID 158548261) has the molecular formula C34H48O6S2+2 and a molecular weight of 616.89 g/mol. Its IUPAC name is dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium.

Molecular Properties

Compound Namedimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium
PubChem CID158548261
Molecular FormulaC34H48O6S2+2
Molecular Weight616.89 g/mol
Exact Mass616.29
IUPAC Namedimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium
SMILESC[S+](C)c1ccc(OCC(=O)OC(C)(C)C)c2ccccc12.Cc1cc([S+](C)C)cc(C)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C18H23O3S.C16H25O3S/c1-18(2,3)21-17(19)12-20-15-10-11-16(22(4)5)14-9-7-6-8-13(14)15;1-11-8-13(20(6)7)9-12(2)15(11)18-10-14(17)19-16(3,4)5/h6-11H,12H2,1-5H3;8-9H,10H2,1-7H3/q2*+1
InChIKeyHPJZMNKDCPTHIS-UHFFFAOYSA-N
XLogP7.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.89
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium with MolForge

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Related Compounds

tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 140796177
tert-butyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 67072235
tert-butyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 58522023
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 58481029
dimethyl-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]sulfanium
CID 140681326
tert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate
CID 150001889
tert-butyl 2-[2-(2-hydroxyethoxy)phenoxy]acetate
CID 142585494
[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505
[4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017261
diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22057125
[4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017878

Frequently Asked Questions

What is the IUPAC name of dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium?
The IUPAC name of dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium (CID 158548261) is dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium.
What is the SMILES notation for dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium?
The canonical SMILES for dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium is C[S+](C)c1ccc(OCC(=O)OC(C)(C)C)c2ccccc12.Cc1cc([S+](C)C)cc(C)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium?
The InChIKey is HPJZMNKDCPTHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23O3S.C16H25O3S/c1-18(2,3)21-17(19)12-20-15-10-11-16(22(4)5)14-9-7-6-8-13(14)15;1-11-8-13(20(6)7)9-12(2)15(11)18-10-14(17)19-16(3,4)5/h6-11H,12H2,1-5H3;8-9H,10H2,1-7H3/q2*+1.
What are the key properties of dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium?
dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium has a molecular weight of 616.89 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium is sourced from PubChem (CID 158548261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).