diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate

C22H22O4S — CID 71604631

IUPACdiethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(Sc2ccccc2)c2ccccc21
InChIInChI=1S/C22H22O4S/c1-3-25-20(23)22(21(24)26-4-2)15-14-19(17-12-8-9-13-18(17)22)27-16-10-6-5-7-11-16/h5-14H,3-4,15H2,1-2H3
InChIKeyUWNOQTAXQNNEOA-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.59
Rot. Bonds6

About diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate

diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate (PubChem CID 71604631) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate
PubChem CID71604631
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Namediethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(Sc2ccccc2)c2ccccc21
InChIInChI=1S/C22H22O4S/c1-3-25-20(23)22(21(24)26-4-2)15-14-19(17-12-8-9-13-18(17)22)27-16-10-6-5-7-11-16/h5-14H,3-4,15H2,1-2H3
InChIKeyUWNOQTAXQNNEOA-UHFFFAOYSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl diphenylmalonate
CID 231689
diethyl 3,4-dihydro-1,1(2H)-naphthalenedicarboxylate
CID 14271802
Dimethyl spiro[thiirane-3,9'-thioxanthene]-2,2-dicarboxylate
CID 15263205
Ethyl 2-fluoro-2-phenyl-2-phenylsulfanylacetate
CID 14529841
ethyl (2R)-2-[3-fluoro-2-(2-methoxy-2-oxoethyl)phenyl]-2-phenylsulfanylacetate
CID 146165728
Methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate
CID 146167283
Methyl 2-phenyl-2-phenylsulfanylpent-4-enoate
CID 11055629
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
diethyl 4-ethenyl-6-methylsulfanyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 135066729
Diethyl 3-benzyl-2-phenylindene-1,1-dicarboxylate
CID 11517510
Diethyl 2,3-diphenylindene-1,1-dicarboxylate
CID 86081291
Diethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate
CID 135072673

Frequently Asked Questions

What is the IUPAC name of diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate?
The IUPAC name of diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate (CID 71604631) is diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate?
The canonical SMILES for diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C(Sc2ccccc2)c2ccccc21.
What is the InChIKey of diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate?
The InChIKey is UWNOQTAXQNNEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S/c1-3-25-20(23)22(21(24)26-4-2)15-14-19(17-12-8-9-13-18(17)22)27-16-10-6-5-7-11-16/h5-14H,3-4,15H2,1-2H3.
What are the key properties of diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate?
diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate has a molecular weight of 382.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate is sourced from PubChem (CID 71604631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).