ethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate

C11H14O3S2 — CID 155817883

IUPACethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1ccc(C)s1
InChIInChI=1S/C11H14O3S2/c1-3-14-10(13)6-9(12)7-15-11-5-4-8(2)16-11/h4-5H,3,6-7H2,1-2H3
InChIKeyFROMRRCMGRYABS-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.67
Rot. Bonds6

About ethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate

ethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate (PubChem CID 155817883) has the molecular formula C11H14O3S2 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate
PubChem CID155817883
Molecular FormulaC11H14O3S2
Molecular Weight258.36 g/mol
Exact Mass258.04
IUPAC Nameethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1ccc(C)s1
InChIInChI=1S/C11H14O3S2/c1-3-14-10(13)6-9(12)7-15-11-5-4-8(2)16-11/h4-5H,3,6-7H2,1-2H3
InChIKeyFROMRRCMGRYABS-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.67
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
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
2-Propynoic acid, 3-(2-thienyl)-, ethyl ester
CID 10012518
(E)-Methyl 4-(thiophen-2-yl)but-3-enoate
CID 56835726
Ethyl 3-oxo-2-phenylsulfanylbutanoate
CID 11322376
Methyl (5-ethyl-2-thienylthio)acetate
CID 129802034
methyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate
CID 146652823
Methyl 2-acetyl-5-(2-thienyl)-2,4-pentadienoate
CID 2254909
methyl (2Z,4E)-2-acetyl-4-methyl-5-(2-thienyl)penta-2,4-dienoate
CID 5403793
3-Thiophen-2-ylprop-2-ynyl acetate
CID 10058123
Methyl 4-(2,5-diethylthiophen-3-yl)sulfanyl-3-oxobutanoate
CID 11219904
[(E)-1-methylsulfanyl-2-thiophen-2-ylethenyl]sulfanylmethyl acetate
CID 12658565

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate (CID 155817883) is ethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1ccc(C)s1.
What is the InChIKey of ethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate?
The InChIKey is FROMRRCMGRYABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S2/c1-3-14-10(13)6-9(12)7-15-11-5-4-8(2)16-11/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate?
ethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate has a molecular weight of 258.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methylthiophen-2-yl)sulfanyl-3-oxobutanoate is sourced from PubChem (CID 155817883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).