1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate

C10H18O4S — CID 57313206

IUPAC1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate
SMILESCCOC(=O)C(C)C(=O)OCCSCC
InChIInChI=1S/C10H18O4S/c1-4-13-9(11)8(3)10(12)14-6-7-15-5-2/h8H,4-7H2,1-3H3
InChIKeyVROYBIBWZQSOQN-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.48
Rot. Bonds7

About 1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate

1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate (PubChem CID 57313206) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate
PubChem CID57313206
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate
SMILESCCOC(=O)C(C)C(=O)OCCSCC
InChIInChI=1S/C10H18O4S/c1-4-13-9(11)8(3)10(12)14-6-7-15-5-2/h8H,4-7H2,1-3H3
InChIKeyVROYBIBWZQSOQN-UHFFFAOYSA-N
XLogP1.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-methylpropanedioate;zirconium
CID 174876844
bis(3-ethoxypropyl) 2-methylpropanedioate
CID 101278684
1-O-ethyl 3-O-ethyl 2-methylpropanedioate
CID 123146505
ethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate
CID 116505049
ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate
CID 151544436
sodium;ethyl 2-methyl-3-oxobutanoate;hydride
CID 173323934
potassium 3-ethoxy-2-methyl-3-oxopropanoate
CID 23679020
2-ethylsulfanylethyl N-tert-butylcarbamate
CID 174520312
diethyl 2-methylpropanedioate;oxolane
CID 174718682
benzene-1,2-diol;diethyl 2-methylpropanedioate
CID 174542693
2-ethylsulfanylethyl 6,6,6-trichloro-5-methyl-3-oxohexanoate
CID 71328099
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate (CID 57313206) is 1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate is CCOC(=O)C(C)C(=O)OCCSCC.
What is the InChIKey of 1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate?
The InChIKey is VROYBIBWZQSOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-4-13-9(11)8(3)10(12)14-6-7-15-5-2/h8H,4-7H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate?
1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate has a molecular weight of 234.32 g/mol, XLogP of 1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate is sourced from PubChem (CID 57313206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).