methyl 3-(4-bromothiophene-2-carbonyl)oxetane-3-carboxylate

C10H9BrO4S — CID 116922499

IUPACmethyl 3-(4-bromothiophene-2-carbonyl)oxetane-3-carboxylate
SMILESCOC(=O)C1(C(=O)c2cc(Br)cs2)COC1
InChIInChI=1S/C10H9BrO4S/c1-14-9(13)10(4-15-5-10)8(12)7-2-6(11)3-16-7/h2-3H,4-5H2,1H3
InChIKeyBYJAONCNAGQPPA-UHFFFAOYSA-N
MW305.15 g/mol
LogP1.88
Rot. Bonds3

About methyl 3-(4-bromothiophene-2-carbonyl)oxetane-3-carboxylate

methyl 3-(4-bromothiophene-2-carbonyl)oxetane-3-carboxylate (PubChem CID 116922499) has the molecular formula C10H9BrO4S and a molecular weight of 305.15 g/mol. Its IUPAC name is methyl 3-(4-bromothiophene-2-carbonyl)oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromothiophene-2-carbonyl)oxetane-3-carboxylate
PubChem CID116922499
Molecular FormulaC10H9BrO4S
Molecular Weight305.15 g/mol
Exact Mass303.94
IUPAC Namemethyl 3-(4-bromothiophene-2-carbonyl)oxetane-3-carboxylate
SMILESCOC(=O)C1(C(=O)c2cc(Br)cs2)COC1
InChIInChI=1S/C10H9BrO4S/c1-14-9(13)10(4-15-5-10)8(12)7-2-6(11)3-16-7/h2-3H,4-5H2,1H3
InChIKeyBYJAONCNAGQPPA-UHFFFAOYSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 51.88
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 methyl 3-(4-bromothiophene-2-carbonyl)oxetane-3-carboxylate?
The IUPAC name of methyl 3-(4-bromothiophene-2-carbonyl)oxetane-3-carboxylate (CID 116922499) is methyl 3-(4-bromothiophene-2-carbonyl)oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-(4-bromothiophene-2-carbonyl)oxetane-3-carboxylate?
The canonical SMILES for methyl 3-(4-bromothiophene-2-carbonyl)oxetane-3-carboxylate is COC(=O)C1(C(=O)c2cc(Br)cs2)COC1.
What is the InChIKey of methyl 3-(4-bromothiophene-2-carbonyl)oxetane-3-carboxylate?
The InChIKey is BYJAONCNAGQPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4S/c1-14-9(13)10(4-15-5-10)8(12)7-2-6(11)3-16-7/h2-3H,4-5H2,1H3.
What are the key properties of methyl 3-(4-bromothiophene-2-carbonyl)oxetane-3-carboxylate?
methyl 3-(4-bromothiophene-2-carbonyl)oxetane-3-carboxylate has a molecular weight of 305.15 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromothiophene-2-carbonyl)oxetane-3-carboxylate is sourced from PubChem (CID 116922499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).