2-[(2-methylpropan-2-yl)oxy]ethyl 5-chloro-3-methylthiophene-2-carboxylate

C12H17ClO3S — CID 13376221

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl 5-chloro-3-methylthiophene-2-carboxylate
SMILESCc1cc(Cl)sc1C(=O)OCCOC(C)(C)C
InChIInChI=1S/C12H17ClO3S/c1-8-7-9(13)17-10(8)11(14)15-5-6-16-12(2,3)4/h7H,5-6H2,1-4H3
InChIKeyYQBIUMQTEVTJGT-UHFFFAOYSA-N
MW276.78 g/mol
LogP3.68
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxy]ethyl 5-chloro-3-methylthiophene-2-carboxylate

2-[(2-methylpropan-2-yl)oxy]ethyl 5-chloro-3-methylthiophene-2-carboxylate (PubChem CID 13376221) has the molecular formula C12H17ClO3S and a molecular weight of 276.78 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl 5-chloro-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethyl 5-chloro-3-methylthiophene-2-carboxylate
PubChem CID13376221
Molecular FormulaC12H17ClO3S
Molecular Weight276.78 g/mol
Exact Mass276.06
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl 5-chloro-3-methylthiophene-2-carboxylate
SMILESCc1cc(Cl)sc1C(=O)OCCOC(C)(C)C
InChIInChI=1S/C12H17ClO3S/c1-8-7-9(13)17-10(8)11(14)15-5-6-16-12(2,3)4/h7H,5-6H2,1-4H3
InChIKeyYQBIUMQTEVTJGT-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.78
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate
CID 112706585
2-[(2-methylpropan-2-yl)oxy]ethyl 5-methyl-4-sulfamoylthiophene-2-carboxylate
CID 115615927
2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate
CID 112686977
ethyl 5-chloro-3-propan-2-ylthiophene-2-carboxylate
CID 154635139
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4-methoxybenzoate
CID 112686980
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate
CID 112688666
2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate
CID 112706468
2-[(2-methylpropan-2-yl)oxy]ethyl 5-amino-2-methoxybenzoate
CID 112588565
ethyl 5-formyl-3-methylthiophene-2-carboxylate
CID 165454196
2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate
CID 112588091
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-2-methylbutanoate
CID 112588233
5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]thiophene-2-carboxylic acid
CID 54128232

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 5-chloro-3-methylthiophene-2-carboxylate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 5-chloro-3-methylthiophene-2-carboxylate (CID 13376221) is 2-[(2-methylpropan-2-yl)oxy]ethyl 5-chloro-3-methylthiophene-2-carboxylate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethyl 5-chloro-3-methylthiophene-2-carboxylate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethyl 5-chloro-3-methylthiophene-2-carboxylate is Cc1cc(Cl)sc1C(=O)OCCOC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl 5-chloro-3-methylthiophene-2-carboxylate?
The InChIKey is YQBIUMQTEVTJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3S/c1-8-7-9(13)17-10(8)11(14)15-5-6-16-12(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl 5-chloro-3-methylthiophene-2-carboxylate?
2-[(2-methylpropan-2-yl)oxy]ethyl 5-chloro-3-methylthiophene-2-carboxylate has a molecular weight of 276.78 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethyl 5-chloro-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 13376221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).