diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate

C13H17BrO4S — CID 103972608

IUPACdiethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Cc1sccc1Br)C(=O)OCC
InChIInChI=1S/C13H17BrO4S/c1-4-17-11(15)13(3,12(16)18-5-2)8-10-9(14)6-7-19-10/h6-7H,4-5,8H2,1-3H3
InChIKeyHQXYEQFQZPNPPO-UHFFFAOYSA-N
MW349.25 g/mol
LogP3.19
Rot. Bonds6

About diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate

diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate (PubChem CID 103972608) has the molecular formula C13H17BrO4S and a molecular weight of 349.25 g/mol. Its IUPAC name is diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate
PubChem CID103972608
Molecular FormulaC13H17BrO4S
Molecular Weight349.25 g/mol
Exact Mass348.00
IUPAC Namediethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Cc1sccc1Br)C(=O)OCC
InChIInChI=1S/C13H17BrO4S/c1-4-17-11(15)13(3,12(16)18-5-2)8-10-9(14)6-7-19-10/h6-7H,4-5,8H2,1-3H3
InChIKeyHQXYEQFQZPNPPO-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate (CID 103972608) is diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate is CCOC(=O)C(C)(Cc1sccc1Br)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate?
The InChIKey is HQXYEQFQZPNPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4S/c1-4-17-11(15)13(3,12(16)18-5-2)8-10-9(14)6-7-19-10/h6-7H,4-5,8H2,1-3H3.
What are the key properties of diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate?
diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate has a molecular weight of 349.25 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate is sourced from PubChem (CID 103972608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).