diethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate

C14H24O5S — CID 13142863

IUPACdiethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate
SMILESCCCCSCCC(C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C14H24O5S/c1-4-7-9-20-10-8-11(13(16)18-5-2)12(15)14(17)19-6-3/h11H,4-10H2,1-3H3
InChIKeyQFMCADCCGZJRFV-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.22
Rot. Bonds11

About diethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate

diethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate (PubChem CID 13142863) has the molecular formula C14H24O5S and a molecular weight of 304.41 g/mol. Its IUPAC name is diethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate.

Molecular Properties

Compound Namediethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate
PubChem CID13142863
Molecular FormulaC14H24O5S
Molecular Weight304.41 g/mol
Exact Mass304.13
IUPAC Namediethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate
SMILESCCCCSCCC(C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C14H24O5S/c1-4-7-9-20-10-8-11(13(16)18-5-2)12(15)14(17)19-6-3/h11H,4-10H2,1-3H3
InChIKeyQFMCADCCGZJRFV-UHFFFAOYSA-N
XLogP2.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-octyl-3-oxobutanedioate
CID 13142865
1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate
CID 10872349
ethyl 4-butylsulfanyl-2-(propylamino)butanoate
CID 63034100
ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate
CID 107703926
2-amino-4-butylsulfanylbutanamide
CID 63034099
ethyl (2R)-2-amino-3-pentylsulfanylpropanoate
CID 57063851
diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate
CID 87855396
ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182
6-butylsulfanylhexan-2-amine
CID 64611512
diethyl (2R)-2-fluoro-3-oxobutanedioate
CID 86309153
ethyl 2-fluoro-2-pentylsulfanylacetate
CID 107746160
methyl 4-butylsulfanyl-2-(ethylamino)butanoate
CID 63034459

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate?
The IUPAC name of diethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate (CID 13142863) is diethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate.
What is the SMILES notation for diethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate?
The canonical SMILES for diethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate is CCCCSCCC(C(=O)OCC)C(=O)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate?
The InChIKey is QFMCADCCGZJRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5S/c1-4-7-9-20-10-8-11(13(16)18-5-2)12(15)14(17)19-6-3/h11H,4-10H2,1-3H3.
What are the key properties of diethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate?
diethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate has a molecular weight of 304.41 g/mol, XLogP of 2.22, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-butylsulfanylethyl)-3-oxobutanedioate is sourced from PubChem (CID 13142863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).