dimethyl 2-tritylsulfanylpropanedioate

C24H22O4S — CID 59715516

IUPACdimethyl 2-tritylsulfanylpropanedioate
SMILESCOC(=O)C(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C24H22O4S/c1-27-22(25)21(23(26)28-2)29-24(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,1-2H3
InChIKeyIFOPXSIGVMFUMF-UHFFFAOYSA-N
MW406.50 g/mol
LogP4.43
Rot. Bonds7

About dimethyl 2-tritylsulfanylpropanedioate

dimethyl 2-tritylsulfanylpropanedioate (PubChem CID 59715516) has the molecular formula C24H22O4S and a molecular weight of 406.50 g/mol. Its IUPAC name is dimethyl 2-tritylsulfanylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-tritylsulfanylpropanedioate
PubChem CID59715516
Molecular FormulaC24H22O4S
Molecular Weight406.50 g/mol
Exact Mass406.12
IUPAC Namedimethyl 2-tritylsulfanylpropanedioate
SMILESCOC(=O)C(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C24H22O4S/c1-27-22(25)21(23(26)28-2)29-24(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,1-2H3
InChIKeyIFOPXSIGVMFUMF-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-tritylsulfanylpropanedioate?
The IUPAC name of dimethyl 2-tritylsulfanylpropanedioate (CID 59715516) is dimethyl 2-tritylsulfanylpropanedioate.
What is the SMILES notation for dimethyl 2-tritylsulfanylpropanedioate?
The canonical SMILES for dimethyl 2-tritylsulfanylpropanedioate is COC(=O)C(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-tritylsulfanylpropanedioate?
The InChIKey is IFOPXSIGVMFUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4S/c1-27-22(25)21(23(26)28-2)29-24(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,1-2H3.
What are the key properties of dimethyl 2-tritylsulfanylpropanedioate?
dimethyl 2-tritylsulfanylpropanedioate has a molecular weight of 406.50 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-tritylsulfanylpropanedioate is sourced from PubChem (CID 59715516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).