diethyl 2,2-bis(phenylsulfanyl)propanedioate

C19H20O4S2 — CID 12815306

IUPACdiethyl 2,2-bis(phenylsulfanyl)propanedioate
SMILESCCOC(=O)C(Sc1ccccc1)(Sc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H20O4S2/c1-3-22-17(20)19(18(21)23-4-2,24-15-11-7-5-8-12-15)25-16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
InChIKeyAXBZDCDGRDUTQJ-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.39
Rot. Bonds8

About diethyl 2,2-bis(phenylsulfanyl)propanedioate

diethyl 2,2-bis(phenylsulfanyl)propanedioate (PubChem CID 12815306) has the molecular formula C19H20O4S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is diethyl 2,2-bis(phenylsulfanyl)propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis(phenylsulfanyl)propanedioate
PubChem CID12815306
Molecular FormulaC19H20O4S2
Molecular Weight376.50 g/mol
Exact Mass376.08
IUPAC Namediethyl 2,2-bis(phenylsulfanyl)propanedioate
SMILESCCOC(=O)C(Sc1ccccc1)(Sc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H20O4S2/c1-3-22-17(20)19(18(21)23-4-2,24-15-11-7-5-8-12-15)25-16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
InChIKeyAXBZDCDGRDUTQJ-UHFFFAOYSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Acetic acid, bis(phenylthio)-, ethyl ester
CID 11483537
Dimethyl 2-phenylsulfanylpropanedioate
CID 10868400
Ethyl 3,3-bis(phenylsulfanyl)butanoate
CID 12613731
[(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate
CID 42639671
Prop-2-ynyl 2-(diphenyl-lambda4-sulfanylidene)-3-oxobutanoate
CID 71466861
Diethyl(phenylsulfanyl)propanedioate
CID 253984
3,3-Bis(phenylsulfanyl)oxolan-2-one
CID 12225407
Ethyl 3-oxo-3-(phenylthio)propanoate
CID 373264
Diethyl ethyl(phenylthio)malonate
CID 3016383
3-O-tert-butyl 1-O-methyl (2S)-2-fluoro-2-phenylsulfanylpropanedioate
CID 25265209

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis(phenylsulfanyl)propanedioate?
The IUPAC name of diethyl 2,2-bis(phenylsulfanyl)propanedioate (CID 12815306) is diethyl 2,2-bis(phenylsulfanyl)propanedioate.
What is the SMILES notation for diethyl 2,2-bis(phenylsulfanyl)propanedioate?
The canonical SMILES for diethyl 2,2-bis(phenylsulfanyl)propanedioate is CCOC(=O)C(Sc1ccccc1)(Sc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2,2-bis(phenylsulfanyl)propanedioate?
The InChIKey is AXBZDCDGRDUTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S2/c1-3-22-17(20)19(18(21)23-4-2,24-15-11-7-5-8-12-15)25-16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3.
What are the key properties of diethyl 2,2-bis(phenylsulfanyl)propanedioate?
diethyl 2,2-bis(phenylsulfanyl)propanedioate has a molecular weight of 376.50 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis(phenylsulfanyl)propanedioate is sourced from PubChem (CID 12815306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).