methyl (2S)-2-bromo-2-thiophen-3-ylacetate

C7H7BrO2S — CID 99645005

IUPACmethyl (2S)-2-bromo-2-thiophen-3-ylacetate
SMILESCOC(=O)[C@@H](Br)c1ccsc1
InChIInChI=1S/C7H7BrO2S/c1-10-7(9)6(8)5-2-3-11-4-5/h2-4,6H,1H3/t6-/m0/s1
InChIKeyKRXPIKJMCKLABQ-LURJTMIESA-N
MW235.10 g/mol
LogP2.36
Rot. Bonds2

About methyl (2S)-2-bromo-2-thiophen-3-ylacetate

methyl (2S)-2-bromo-2-thiophen-3-ylacetate (PubChem CID 99645005) has the molecular formula C7H7BrO2S and a molecular weight of 235.10 g/mol. Its IUPAC name is methyl (2S)-2-bromo-2-thiophen-3-ylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-bromo-2-thiophen-3-ylacetate
PubChem CID99645005
Molecular FormulaC7H7BrO2S
Molecular Weight235.10 g/mol
Exact Mass233.94
IUPAC Namemethyl (2S)-2-bromo-2-thiophen-3-ylacetate
SMILESCOC(=O)[C@@H](Br)c1ccsc1
InChIInChI=1S/C7H7BrO2S/c1-10-7(9)6(8)5-2-3-11-4-5/h2-4,6H,1H3/t6-/m0/s1
InChIKeyKRXPIKJMCKLABQ-LURJTMIESA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 52.36
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 2-(methylamino)-2-thiophen-3-ylacetate
CID 60787726
(2R)-2-bromo-2-thiophen-3-ylacetic acid
CID 124578230
methyl 3-amino-2-thiophen-3-ylpropanoate
CID 19756646
methyl 3-amino-2-hydroxy-3-thiophen-3-ylpropanoate
CID 19756647
methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate
CID 103249721
methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate
CID 59948768
methyl 2-acetylsulfanyl-2-thiophen-3-ylacetate
CID 11138963
methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate
CID 98077076
methyl 2-(2-methylpropylamino)-2-thiophen-3-ylacetate
CID 61002769
methyl 2-(cyclopropylamino)-2-thiophen-3-ylacetate
CID 60795530
methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
CID 41166941
methyl (3R)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride
CID 171249952

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-bromo-2-thiophen-3-ylacetate?
The IUPAC name of methyl (2S)-2-bromo-2-thiophen-3-ylacetate (CID 99645005) is methyl (2S)-2-bromo-2-thiophen-3-ylacetate.
What is the SMILES notation for methyl (2S)-2-bromo-2-thiophen-3-ylacetate?
The canonical SMILES for methyl (2S)-2-bromo-2-thiophen-3-ylacetate is COC(=O)[C@@H](Br)c1ccsc1.
What is the InChIKey of methyl (2S)-2-bromo-2-thiophen-3-ylacetate?
The InChIKey is KRXPIKJMCKLABQ-LURJTMIESA-N. The full InChI is InChI=1S/C7H7BrO2S/c1-10-7(9)6(8)5-2-3-11-4-5/h2-4,6H,1H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-bromo-2-thiophen-3-ylacetate?
methyl (2S)-2-bromo-2-thiophen-3-ylacetate has a molecular weight of 235.10 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-bromo-2-thiophen-3-ylacetate is sourced from PubChem (CID 99645005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).