2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate

C10H13BrO2S — CID 86077032

IUPAC2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCc1ccsc1
InChIInChI=1S/C10H13BrO2S/c1-10(2,11)9(12)13-5-3-8-4-6-14-7-8/h4,6-7H,3,5H2,1-2H3
InChIKeyBRUNAWRVVYKQPQ-UHFFFAOYSA-N
MW277.18 g/mol
LogP3.01
Rot. Bonds4

About 2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate

2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate (PubChem CID 86077032) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate
PubChem CID86077032
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCc1ccsc1
InChIInChI=1S/C10H13BrO2S/c1-10(2,11)9(12)13-5-3-8-4-6-14-7-8/h4,6-7H,3,5H2,1-2H3
InChIKeyBRUNAWRVVYKQPQ-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-2-methyl-3-thiophen-3-ylpropanoate
CID 164676208
ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate
CID 176838352
2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297955
3-amino-2,2-dimethyl-N-(2-thiophen-3-ylethyl)propanamide
CID 81489154
(2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid
CID 95476060
5-thiophen-3-ylpentanamide
CID 11171370
[(1R)-1-carboxy-2-(2-thiophen-3-ylethoxy)ethyl]azanium
CID 102299625
4-amino-3,3-dimethyl-1-thiophen-3-ylbutan-2-one
CID 116600113
methyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate
CID 106489509
2-amino-3-methoxy-N-(2-thiophen-3-ylethyl)propanamide;hydrochloride
CID 120985605
2-ethoxy-2-methyl-N-(2-thiophen-3-ylethyl)propanamide
CID 145215422
2,2,3-trimethyl-3-(2-thiophen-3-ylethylamino)butanoic acid
CID 65264366

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate?
The IUPAC name of 2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate (CID 86077032) is 2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCCc1ccsc1.
What is the InChIKey of 2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate?
The InChIKey is BRUNAWRVVYKQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c1-10(2,11)9(12)13-5-3-8-4-6-14-7-8/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate?
2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate has a molecular weight of 277.18 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 86077032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).