diethyl 2-(2-methylsulfanylacetyl)propanedioate

C10H16O5S — CID 62693635

IUPACdiethyl 2-(2-methylsulfanylacetyl)propanedioate
SMILESCCOC(=O)C(C(=O)CSC)C(=O)OCC
InChIInChI=1S/C10H16O5S/c1-4-14-9(12)8(7(11)6-16-3)10(13)15-5-2/h8H,4-6H2,1-3H3
InChIKeyQIJNHKBAHDLPPU-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.66
Rot. Bonds7

About diethyl 2-(2-methylsulfanylacetyl)propanedioate

diethyl 2-(2-methylsulfanylacetyl)propanedioate (PubChem CID 62693635) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is diethyl 2-(2-methylsulfanylacetyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylsulfanylacetyl)propanedioate
PubChem CID62693635
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Namediethyl 2-(2-methylsulfanylacetyl)propanedioate
SMILESCCOC(=O)C(C(=O)CSC)C(=O)OCC
InChIInChI=1S/C10H16O5S/c1-4-14-9(12)8(7(11)6-16-3)10(13)15-5-2/h8H,4-6H2,1-3H3
InChIKeyQIJNHKBAHDLPPU-UHFFFAOYSA-N
XLogP0.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-butanoylpropanedioate
CID 13467795
diethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate
CID 65140737
diethyl 2-(2-phenylsulfanylacetyl)propanedioate
CID 65143774
diethyl 2-hexanoylpropanedioate
CID 11065103
6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid
CID 131853764
triethyl 2-oxopentane-1,1,5-tricarboxylate
CID 15721152
ethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate
CID 161307821
tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate
CID 6371360
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 139622070
ethyl 2-acetyl-3-oxohexanoate;titanium
CID 174604915
ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069
diethyl 2-(2,2-dichloroacetyl)propanedioate
CID 170782101

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylsulfanylacetyl)propanedioate?
The IUPAC name of diethyl 2-(2-methylsulfanylacetyl)propanedioate (CID 62693635) is diethyl 2-(2-methylsulfanylacetyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-methylsulfanylacetyl)propanedioate?
The canonical SMILES for diethyl 2-(2-methylsulfanylacetyl)propanedioate is CCOC(=O)C(C(=O)CSC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methylsulfanylacetyl)propanedioate?
The InChIKey is QIJNHKBAHDLPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-4-14-9(12)8(7(11)6-16-3)10(13)15-5-2/h8H,4-6H2,1-3H3.
What are the key properties of diethyl 2-(2-methylsulfanylacetyl)propanedioate?
diethyl 2-(2-methylsulfanylacetyl)propanedioate has a molecular weight of 248.30 g/mol, XLogP of 0.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylsulfanylacetyl)propanedioate is sourced from PubChem (CID 62693635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).