(4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate

C15H15BrO2S — CID 17074452

IUPAC(4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate
SMILESCC(C)(C)c1cc(Br)ccc1OC(=O)c1cccs1
InChIInChI=1S/C15H15BrO2S/c1-15(2,3)11-9-10(16)6-7-12(11)18-14(17)13-5-4-8-19-13/h4-9H,1-3H3
InChIKeyKJSDCINOKBSSMS-UHFFFAOYSA-N
MW339.25 g/mol
LogP5.03
Rot. Bonds2

About (4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate

(4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate (PubChem CID 17074452) has the molecular formula C15H15BrO2S and a molecular weight of 339.25 g/mol. Its IUPAC name is (4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate
PubChem CID17074452
Molecular FormulaC15H15BrO2S
Molecular Weight339.25 g/mol
Exact Mass338.00
IUPAC Name(4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate
SMILESCC(C)(C)c1cc(Br)ccc1OC(=O)c1cccs1
InChIInChI=1S/C15H15BrO2S/c1-15(2,3)11-9-10(16)6-7-12(11)18-14(17)13-5-4-8-19-13/h4-9H,1-3H3
InChIKeyKJSDCINOKBSSMS-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.25
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-tert-butylphenyl) 5-bromofuran-2-carboxylate
CID 17074460
(4-bromo-2-tert-butylphenyl) 4-methylbenzoate
CID 17074458
(4-bromo-2-tert-butylphenyl) 2-methoxybenzoate
CID 17074467
3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid
CID 54854242
(2,4-dimethylphenyl) thiophene-2-carboxylate
CID 13404169
(4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate
CID 17074482
(2,4-dimethoxyphenyl) thiophene-2-carboxylate
CID 59558858
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
(2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate
CID 19225464
(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 17074465
(3-hydroxyphenyl) thiophene-2-carboxylate
CID 91704925
4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid
CID 20988596

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate?
The IUPAC name of (4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate (CID 17074452) is (4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate.
What is the SMILES notation for (4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate?
The canonical SMILES for (4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate is CC(C)(C)c1cc(Br)ccc1OC(=O)c1cccs1.
What is the InChIKey of (4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate?
The InChIKey is KJSDCINOKBSSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO2S/c1-15(2,3)11-9-10(16)6-7-12(11)18-14(17)13-5-4-8-19-13/h4-9H,1-3H3.
What are the key properties of (4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate?
(4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate has a molecular weight of 339.25 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate is sourced from PubChem (CID 17074452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).