diethyl 2-propylpropanedioate;2-methylsulfanylphenol

C17H26O5S — CID 174285868

IUPACdiethyl 2-propylpropanedioate;2-methylsulfanylphenol
SMILESCCCC(C(=O)OCC)C(=O)OCC.CSc1ccccc1O
InChIInChI=1S/C10H18O4.C7H8OS/c1-4-7-8(9(11)13-5-2)10(12)14-6-3;1-9-7-5-3-2-4-6(7)8/h8H,4-7H2,1-3H3;2-5,8H,1H3
InChIKeyBHODJRFLJUFYES-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.64
Rot. Bonds7

About diethyl 2-propylpropanedioate;2-methylsulfanylphenol

diethyl 2-propylpropanedioate;2-methylsulfanylphenol (PubChem CID 174285868) has the molecular formula C17H26O5S and a molecular weight of 342.46 g/mol. Its IUPAC name is diethyl 2-propylpropanedioate;2-methylsulfanylphenol.

Molecular Properties

Compound Namediethyl 2-propylpropanedioate;2-methylsulfanylphenol
PubChem CID174285868
Molecular FormulaC17H26O5S
Molecular Weight342.46 g/mol
Exact Mass342.15
IUPAC Namediethyl 2-propylpropanedioate;2-methylsulfanylphenol
SMILESCCCC(C(=O)OCC)C(=O)OCC.CSc1ccccc1O
InChIInChI=1S/C10H18O4.C7H8OS/c1-4-7-8(9(11)13-5-2)10(12)14-6-3;1-9-7-5-3-2-4-6(7)8/h8H,4-7H2,1-3H3;2-5,8H,1H3
InChIKeyBHODJRFLJUFYES-UHFFFAOYSA-N
XLogP3.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
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-(2-methylsulfanylanilino)propanedioate
CID 15142020
cobalt;bis(2-methylsulfanylphenol);dihydrate
CID 70522952
2-(2-ethoxycarbonylpentanoyl)benzoic acid
CID 166524347
ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate
CID 171865642
benzene-1,2-diol;diethyl 2-methylpropanedioate
CID 174542693
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
ethyl 2-(2-ethoxybenzoyl)pentanoate
CID 83043540
2-methylsulfanylphenol;naphthalene
CID 174459188
2-phenoxycarbonylpentanoic acid
CID 54073131
2-propylpentyl 2-methylsulfanylbenzoate
CID 91724978
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl 2-(2-methylphenyl)sulfanylpentanoate
CID 79004796

Frequently Asked Questions

What is the IUPAC name of diethyl 2-propylpropanedioate;2-methylsulfanylphenol?
The IUPAC name of diethyl 2-propylpropanedioate;2-methylsulfanylphenol (CID 174285868) is diethyl 2-propylpropanedioate;2-methylsulfanylphenol.
What is the SMILES notation for diethyl 2-propylpropanedioate;2-methylsulfanylphenol?
The canonical SMILES for diethyl 2-propylpropanedioate;2-methylsulfanylphenol is CCCC(C(=O)OCC)C(=O)OCC.CSc1ccccc1O.
What is the InChIKey of diethyl 2-propylpropanedioate;2-methylsulfanylphenol?
The InChIKey is BHODJRFLJUFYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C7H8OS/c1-4-7-8(9(11)13-5-2)10(12)14-6-3;1-9-7-5-3-2-4-6(7)8/h8H,4-7H2,1-3H3;2-5,8H,1H3.
What are the key properties of diethyl 2-propylpropanedioate;2-methylsulfanylphenol?
diethyl 2-propylpropanedioate;2-methylsulfanylphenol has a molecular weight of 342.46 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-propylpropanedioate;2-methylsulfanylphenol is sourced from PubChem (CID 174285868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).