[5-(bromomethyl)thiophen-2-yl] acetate

C7H7BrO2S — CID 174791723

IUPAC[5-(bromomethyl)thiophen-2-yl] acetate
SMILESCC(=O)Oc1ccc(CBr)s1
InChIInChI=1S/C7H7BrO2S/c1-5(9)10-7-3-2-6(4-8)11-7/h2-3H,4H2,1H3
InChIKeyJLPZAMYFFJJFJC-UHFFFAOYSA-N
MW235.10 g/mol
LogP2.57
Rot. Bonds2

About [5-(bromomethyl)thiophen-2-yl] acetate

[5-(bromomethyl)thiophen-2-yl] acetate (PubChem CID 174791723) has the molecular formula C7H7BrO2S and a molecular weight of 235.10 g/mol. Its IUPAC name is [5-(bromomethyl)thiophen-2-yl] acetate.

Molecular Properties

Compound Name[5-(bromomethyl)thiophen-2-yl] acetate
PubChem CID174791723
Molecular FormulaC7H7BrO2S
Molecular Weight235.10 g/mol
Exact Mass233.94
IUPAC Name[5-(bromomethyl)thiophen-2-yl] acetate
SMILESCC(=O)Oc1ccc(CBr)s1
InChIInChI=1S/C7H7BrO2S/c1-5(9)10-7-3-2-6(4-8)11-7/h2-3H,4H2,1H3
InChIKeyJLPZAMYFFJJFJC-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
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

[5-(chloromethyl)thiophen-2-yl] acetate
CID 143581485
2-(5-acetyloxythiophen-2-yl)acetic acid
CID 57247905
(5-formylthiophen-2-yl) acetate
CID 54239970
(5-ethynylthiophen-2-yl) acetate
CID 174712384
(5-hexylthiophen-2-yl) carbonochloridate
CID 175435887
butyl 5-(bromomethyl)thiophene-2-carboxylate
CID 90291128
thiophen-2-yl acetate
CID 23617313
2-(4-bromobutyl)-5-methoxythiophene
CID 22115179
(5-carboxyoxythiophen-2-yl) hydrogen carbonate
CID 23189622
2-[5-(2-acetyloxyethyl)thiophen-2-yl]ethyl acetate
CID 175462165
thieno[3,2-c]pyridin-2-yl acetate
CID 144516714
methyl 5-(3-bromopropyl)thiophene-2-carboxylate
CID 10777926

Frequently Asked Questions

What is the IUPAC name of [5-(bromomethyl)thiophen-2-yl] acetate?
The IUPAC name of [5-(bromomethyl)thiophen-2-yl] acetate (CID 174791723) is [5-(bromomethyl)thiophen-2-yl] acetate.
What is the SMILES notation for [5-(bromomethyl)thiophen-2-yl] acetate?
The canonical SMILES for [5-(bromomethyl)thiophen-2-yl] acetate is CC(=O)Oc1ccc(CBr)s1.
What is the InChIKey of [5-(bromomethyl)thiophen-2-yl] acetate?
The InChIKey is JLPZAMYFFJJFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2S/c1-5(9)10-7-3-2-6(4-8)11-7/h2-3H,4H2,1H3.
What are the key properties of [5-(bromomethyl)thiophen-2-yl] acetate?
[5-(bromomethyl)thiophen-2-yl] acetate has a molecular weight of 235.10 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(bromomethyl)thiophen-2-yl] acetate is sourced from PubChem (CID 174791723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).