dimethyl 2-(1-phenylsulfanylethyl)propanedioate

C13H16O4S — CID 134860151

IUPACdimethyl 2-(1-phenylsulfanylethyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)Sc1ccccc1
InChIInChI=1S/C13H16O4S/c1-9(18-10-7-5-4-6-8-10)11(12(14)16-2)13(15)17-3/h4-9,11H,1-3H3
InChIKeyRBEVRAOZOFPBGU-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.13
Rot. Bonds5

About dimethyl 2-(1-phenylsulfanylethyl)propanedioate

dimethyl 2-(1-phenylsulfanylethyl)propanedioate (PubChem CID 134860151) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is dimethyl 2-(1-phenylsulfanylethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-phenylsulfanylethyl)propanedioate
PubChem CID134860151
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Namedimethyl 2-(1-phenylsulfanylethyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)Sc1ccccc1
InChIInChI=1S/C13H16O4S/c1-9(18-10-7-5-4-6-8-10)11(12(14)16-2)13(15)17-3/h4-9,11H,1-3H3
InChIKeyRBEVRAOZOFPBGU-UHFFFAOYSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.13
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

17277-58-6
CID 123375
3-Methyl-2-(phenylsulfanyl)butanoic acid
CID 15555177
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772
Ethyl 4-(4-fluorophenyl)sulfanyl-3-oxo-butanoate
CID 49776860
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
Succinic acid, (phenylthio)-, dimethyl ester
CID 13075157
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
Dimethyl 2-phenylsulfanylpropanedioate
CID 10868400
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-phenylsulfanylethyl)propanedioate?
The IUPAC name of dimethyl 2-(1-phenylsulfanylethyl)propanedioate (CID 134860151) is dimethyl 2-(1-phenylsulfanylethyl)propanedioate.
What is the SMILES notation for dimethyl 2-(1-phenylsulfanylethyl)propanedioate?
The canonical SMILES for dimethyl 2-(1-phenylsulfanylethyl)propanedioate is COC(=O)C(C(=O)OC)C(C)Sc1ccccc1.
What is the InChIKey of dimethyl 2-(1-phenylsulfanylethyl)propanedioate?
The InChIKey is RBEVRAOZOFPBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9(18-10-7-5-4-6-8-10)11(12(14)16-2)13(15)17-3/h4-9,11H,1-3H3.
What are the key properties of dimethyl 2-(1-phenylsulfanylethyl)propanedioate?
dimethyl 2-(1-phenylsulfanylethyl)propanedioate has a molecular weight of 268.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-phenylsulfanylethyl)propanedioate is sourced from PubChem (CID 134860151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).