2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene

C13H14BrClS2 — CID 107964939

IUPAC2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene
SMILESCC(C)(C)c1ccc(C(Cl)c2csc(Br)c2)s1
InChIInChI=1S/C13H14BrClS2/c1-13(2,3)10-5-4-9(17-10)12(15)8-6-11(14)16-7-8/h4-7,12H,1-3H3
InChIKeyIRPWMLCJZPMNOE-UHFFFAOYSA-N
MW349.75 g/mol
LogP6.20
Rot. Bonds2

About 2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene

2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene (PubChem CID 107964939) has the molecular formula C13H14BrClS2 and a molecular weight of 349.75 g/mol. Its IUPAC name is 2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene.

Molecular Properties

Compound Name2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene
PubChem CID107964939
Molecular FormulaC13H14BrClS2
Molecular Weight349.75 g/mol
Exact Mass347.94
IUPAC Name2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene
SMILESCC(C)(C)c1ccc(C(Cl)c2csc(Br)c2)s1
InChIInChI=1S/C13H14BrClS2/c1-13(2,3)10-5-4-9(17-10)12(15)8-6-11(14)16-7-8/h4-7,12H,1-3H3
InChIKeyIRPWMLCJZPMNOE-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.75
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene?
The IUPAC name of 2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene (CID 107964939) is 2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene.
What is the SMILES notation for 2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene?
The canonical SMILES for 2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene is CC(C)(C)c1ccc(C(Cl)c2csc(Br)c2)s1.
What is the InChIKey of 2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene?
The InChIKey is IRPWMLCJZPMNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClS2/c1-13(2,3)10-5-4-9(17-10)12(15)8-6-11(14)16-7-8/h4-7,12H,1-3H3.
What are the key properties of 2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene?
2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene has a molecular weight of 349.75 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene is sourced from PubChem (CID 107964939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).