2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene

C13H15BrS2 — CID 81157909

IUPAC2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene
SMILESCCc1ccsc1C(Br)c1sc(C)cc1C
InChIInChI=1S/C13H15BrS2/c1-4-10-5-6-15-13(10)11(14)12-8(2)7-9(3)16-12/h5-7,11H,4H2,1-3H3
InChIKeyJQOUDAFRXNDKSR-UHFFFAOYSA-N
MW315.30 g/mol
LogP5.47
Rot. Bonds3

About 2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene

2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene (PubChem CID 81157909) has the molecular formula C13H15BrS2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene
PubChem CID81157909
Molecular FormulaC13H15BrS2
Molecular Weight315.30 g/mol
Exact Mass313.98
IUPAC Name2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene
SMILESCCc1ccsc1C(Br)c1sc(C)cc1C
InChIInChI=1S/C13H15BrS2/c1-4-10-5-6-15-13(10)11(14)12-8(2)7-9(3)16-12/h5-7,11H,4H2,1-3H3
InChIKeyJQOUDAFRXNDKSR-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.30
LogP ≤ 55.47
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-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene?
The IUPAC name of 2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene (CID 81157909) is 2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene is CCc1ccsc1C(Br)c1sc(C)cc1C.
What is the InChIKey of 2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene?
The InChIKey is JQOUDAFRXNDKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrS2/c1-4-10-5-6-15-13(10)11(14)12-8(2)7-9(3)16-12/h5-7,11H,4H2,1-3H3.
What are the key properties of 2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene?
2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene has a molecular weight of 315.30 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene is sourced from PubChem (CID 81157909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).