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

C14H18O5S — CID 134879937

IUPACdimethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)(C)S(=O)c1ccccc1
InChIInChI=1S/C14H18O5S/c1-14(2,11(12(15)18-3)13(16)19-4)20(17)10-8-6-5-7-9-10/h5-9,11H,1-4H3
InChIKeyYCEBKURIOFNYPR-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.53
Rot. Bonds5

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

dimethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate (PubChem CID 134879937) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is dimethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate
PubChem CID134879937
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Namedimethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)(C)S(=O)c1ccccc1
InChIInChI=1S/C14H18O5S/c1-14(2,11(12(15)18-3)13(16)19-4)20(17)10-8-6-5-7-9-10/h5-9,11H,1-4H3
InChIKeyYCEBKURIOFNYPR-UHFFFAOYSA-N
XLogP1.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.53
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-phenylsulfanylpropanedioate
CID 10868400
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
4-Hexenoic acid, 2-(phenylsulfonyl)-, methyl ester, (E)-
CID 5371576
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
Methyl 3-methyl-2-phenylsulfanylbutanoate
CID 12865612
Diethyl(phenylsulfanyl)propanedioate
CID 253984
Ethyl 2-(benzenesulfonyl)-3-methylbutanoate
CID 15130525
Dimethyl (2-(phenylthio)ethyl)malonate
CID 390699
Cyclopropanecarboxylic acid, 1-(phenylsulfonyl)-, methyl ester
CID 93518
Diethyl ethyl(phenylthio)malonate
CID 3016383

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate (CID 134879937) is dimethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate is COC(=O)C(C(=O)OC)C(C)(C)S(=O)c1ccccc1.
What is the InChIKey of dimethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate?
The InChIKey is YCEBKURIOFNYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-14(2,11(12(15)18-3)13(16)19-4)20(17)10-8-6-5-7-9-10/h5-9,11H,1-4H3.
What are the key properties of dimethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate?
dimethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate has a molecular weight of 298.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate is sourced from PubChem (CID 134879937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).