diethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate

C16H22O5S — CID 10496370

IUPACdiethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C)S(=O)c1ccccc1
InChIInChI=1S/C16H22O5S/c1-5-20-14(17)13(15(18)21-6-2)16(3,4)22(19)12-10-8-7-9-11-12/h7-11,13H,5-6H2,1-4H3
InChIKeyGZUNLTSNRXRRAV-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.32
Rot. Bonds7

About diethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate

diethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate (PubChem CID 10496370) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is diethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate
PubChem CID10496370
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Namediethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C)S(=O)c1ccccc1
InChIInChI=1S/C16H22O5S/c1-5-20-14(17)13(15(18)21-6-2)16(3,4)22(19)12-10-8-7-9-11-12/h7-11,13H,5-6H2,1-4H3
InChIKeyGZUNLTSNRXRRAV-UHFFFAOYSA-N
XLogP2.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.32
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 [2-(phenylthio)ethyl]malonate
CID 73789
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(2-bromoallyl)propanedioate
CID 394473
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
Diethyl 2-(4,4-difluoro-4-(phenylsulfonyl)butyl)malonate
CID 163297756
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
Diethyl(phenylsulfanyl)propanedioate
CID 253984
Ethyl 4-(benzenesulfonyl)-3-oxobutanoate
CID 13816221
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523
Ethyl 2-(benzenesulfonyl)-3-methylbutanoate
CID 15130525
Ethyl 3-oxo-3-(phenylthio)propanoate
CID 373264
Dimethyl (2-(phenylthio)ethyl)malonate
CID 390699
Diethyl ethyl(phenylthio)malonate
CID 3016383

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate (CID 10496370) is diethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)(C)S(=O)c1ccccc1.
What is the InChIKey of diethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate?
The InChIKey is GZUNLTSNRXRRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-5-20-14(17)13(15(18)21-6-2)16(3,4)22(19)12-10-8-7-9-11-12/h7-11,13H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate?
diethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate has a molecular weight of 326.41 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate is sourced from PubChem (CID 10496370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).