diethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate

C24H28O4S — CID 102332393

IUPACdiethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)S[C@@H](c2ccc(C)cc2)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C24H28O4S/c1-5-27-22(25)24(23(26)28-6-2)20(18-11-7-16(3)8-12-18)15-21(29-24)19-13-9-17(4)10-14-19/h7-14,20-21H,5-6,15H2,1-4H3/t20-,21-/m1/s1
InChIKeyVSMGQFKODHSVQG-NHCUHLMSSA-N
MW412.55 g/mol
LogP5.13
Rot. Bonds6

About diethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate

diethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate (PubChem CID 102332393) has the molecular formula C24H28O4S and a molecular weight of 412.55 g/mol. Its IUPAC name is diethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate
PubChem CID102332393
Molecular FormulaC24H28O4S
Molecular Weight412.55 g/mol
Exact Mass412.17
IUPAC Namediethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)S[C@@H](c2ccc(C)cc2)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C24H28O4S/c1-5-27-22(25)24(23(26)28-6-2)20(18-11-7-16(3)8-12-18)15-21(29-24)19-13-9-17(4)10-14-19/h7-14,20-21H,5-6,15H2,1-4H3/t20-,21-/m1/s1
InChIKeyVSMGQFKODHSVQG-NHCUHLMSSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.13
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

trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
diethyl (3S,5S)-3-(4-chlorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate
CID 132596186
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate
CID 117059885
diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate
CID 14792534
diethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate
CID 141275291
trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate
CID 132607564
2-(4-methylphenyl)thiirane
CID 12013872
diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 70676422
diethyl (3S,5S)-3-(4-fluorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate
CID 132596185
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate?
The IUPAC name of diethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate (CID 102332393) is diethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate?
The canonical SMILES for diethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)S[C@@H](c2ccc(C)cc2)C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of diethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate?
The InChIKey is VSMGQFKODHSVQG-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H28O4S/c1-5-27-22(25)24(23(26)28-6-2)20(18-11-7-16(3)8-12-18)15-21(29-24)19-13-9-17(4)10-14-19/h7-14,20-21H,5-6,15H2,1-4H3/t20-,21-/m1/s1.
What are the key properties of diethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate?
diethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate has a molecular weight of 412.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate is sourced from PubChem (CID 102332393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).