methyl 4-(2,5-diethylthiophen-3-yl)sulfanyl-3-oxobutanoate

C13H18O3S2 — CID 11219904

IUPACmethyl 4-(2,5-diethylthiophen-3-yl)sulfanyl-3-oxobutanoate
SMILESCCc1cc(SCC(=O)CC(=O)OC)c(CC)s1
InChIInChI=1S/C13H18O3S2/c1-4-10-7-12(11(5-2)18-10)17-8-9(14)6-13(15)16-3/h7H,4-6,8H2,1-3H3
InChIKeyZLIVFFWYIOZPPA-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.10
Rot. Bonds7

About methyl 4-(2,5-diethylthiophen-3-yl)sulfanyl-3-oxobutanoate

methyl 4-(2,5-diethylthiophen-3-yl)sulfanyl-3-oxobutanoate (PubChem CID 11219904) has the molecular formula C13H18O3S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is methyl 4-(2,5-diethylthiophen-3-yl)sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-diethylthiophen-3-yl)sulfanyl-3-oxobutanoate
PubChem CID11219904
Molecular FormulaC13H18O3S2
Molecular Weight286.42 g/mol
Exact Mass286.07
IUPAC Namemethyl 4-(2,5-diethylthiophen-3-yl)sulfanyl-3-oxobutanoate
SMILESCCc1cc(SCC(=O)CC(=O)OC)c(CC)s1
InChIInChI=1S/C13H18O3S2/c1-4-10-7-12(11(5-2)18-10)17-8-9(14)6-13(15)16-3/h7H,4-6,8H2,1-3H3
InChIKeyZLIVFFWYIOZPPA-UHFFFAOYSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.10
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

Ethyl 3-oxo-4-(thiophen-2-yl)butanoate
CID 23033667
Methyl (5-ethyl-2-thienylthio)acetate
CID 129802034
Methyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate
CID 13293912
g-(2,5-Diethyl-3-thienylmercapto)acetoacetic acid
CID 129785763
Methyl (5-ethyl-3-thienylthio)acetate
CID 129802090
Methyl (2-acetyl-5-ethyl-3-thienylthio)acetate
CID 129802147
Ethyl gamma-(5-methylthienylmercapto)acetoacetate
CID 155817883
Butyl 2-[(5-methylthiophen-3-yl)sulfanyl]acetate
CID 91718432
Ethyl 2-[(2-hexanoyl-5-methylthiophen-3-yl)sulfanyl]acetate
CID 91725854
Methyl 8-thiophen-2-yloctanoate
CID 10586153
Methyl 10-thiophen-2-yldecanoate
CID 10754406
Methyl 6-thiophen-2-ylhexanoate
CID 12204656

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-diethylthiophen-3-yl)sulfanyl-3-oxobutanoate?
The IUPAC name of methyl 4-(2,5-diethylthiophen-3-yl)sulfanyl-3-oxobutanoate (CID 11219904) is methyl 4-(2,5-diethylthiophen-3-yl)sulfanyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-(2,5-diethylthiophen-3-yl)sulfanyl-3-oxobutanoate?
The canonical SMILES for methyl 4-(2,5-diethylthiophen-3-yl)sulfanyl-3-oxobutanoate is CCc1cc(SCC(=O)CC(=O)OC)c(CC)s1.
What is the InChIKey of methyl 4-(2,5-diethylthiophen-3-yl)sulfanyl-3-oxobutanoate?
The InChIKey is ZLIVFFWYIOZPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S2/c1-4-10-7-12(11(5-2)18-10)17-8-9(14)6-13(15)16-3/h7H,4-6,8H2,1-3H3.
What are the key properties of methyl 4-(2,5-diethylthiophen-3-yl)sulfanyl-3-oxobutanoate?
methyl 4-(2,5-diethylthiophen-3-yl)sulfanyl-3-oxobutanoate has a molecular weight of 286.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-diethylthiophen-3-yl)sulfanyl-3-oxobutanoate is sourced from PubChem (CID 11219904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).