butyl 5-(bromomethyl)thiophene-2-carboxylate

C10H13BrO2S — CID 90291128

IUPACbutyl 5-(bromomethyl)thiophene-2-carboxylate
SMILESCCCCOC(=O)c1ccc(CBr)s1
InChIInChI=1S/C10H13BrO2S/c1-2-3-6-13-10(12)9-5-4-8(7-11)14-9/h4-5H,2-3,6-7H2,1H3
InChIKeyGLIIRBXVERBULK-UHFFFAOYSA-N
MW277.18 g/mol
LogP3.60
Rot. Bonds5

About butyl 5-(bromomethyl)thiophene-2-carboxylate

butyl 5-(bromomethyl)thiophene-2-carboxylate (PubChem CID 90291128) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is butyl 5-(bromomethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-(bromomethyl)thiophene-2-carboxylate
PubChem CID90291128
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Namebutyl 5-(bromomethyl)thiophene-2-carboxylate
SMILESCCCCOC(=O)c1ccc(CBr)s1
InChIInChI=1S/C10H13BrO2S/c1-2-3-6-13-10(12)9-5-4-8(7-11)14-9/h4-5H,2-3,6-7H2,1H3
InChIKeyGLIIRBXVERBULK-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl 5-propylthiophene-2-carboxylate
CID 139420847
butyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate
CID 90013182
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
butyl 5-acetamidothiophene-2-carboxylate
CID 112725025
methyl 5-(3-bromopropyl)thiophene-2-carboxylate
CID 10777926
ethyl 5-(8-hydroxyoctyl)thiophene-2-carboxylate
CID 67485458
1-(5-ethylthiophen-2-yl)-2-pentoxyethanone
CID 43801255
2-bromo-1-(5-dodecylthiophen-2-yl)ethanone
CID 102077651
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
butyl 4-(2-bromoacetyl)benzoate
CID 58556885
dibutyl benzene-1,2-dicarboxylate
CID 69108201

Frequently Asked Questions

What is the IUPAC name of butyl 5-(bromomethyl)thiophene-2-carboxylate?
The IUPAC name of butyl 5-(bromomethyl)thiophene-2-carboxylate (CID 90291128) is butyl 5-(bromomethyl)thiophene-2-carboxylate.
What is the SMILES notation for butyl 5-(bromomethyl)thiophene-2-carboxylate?
The canonical SMILES for butyl 5-(bromomethyl)thiophene-2-carboxylate is CCCCOC(=O)c1ccc(CBr)s1.
What is the InChIKey of butyl 5-(bromomethyl)thiophene-2-carboxylate?
The InChIKey is GLIIRBXVERBULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c1-2-3-6-13-10(12)9-5-4-8(7-11)14-9/h4-5H,2-3,6-7H2,1H3.
What are the key properties of butyl 5-(bromomethyl)thiophene-2-carboxylate?
butyl 5-(bromomethyl)thiophene-2-carboxylate has a molecular weight of 277.18 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(bromomethyl)thiophene-2-carboxylate is sourced from PubChem (CID 90291128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).