2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene

C15H17BrS — CID 79975064

IUPAC2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene
SMILESCCc1ccsc1C(Br)c1ccc(C)c(C)c1
InChIInChI=1S/C15H17BrS/c1-4-12-7-8-17-15(12)14(16)13-6-5-10(2)11(3)9-13/h5-9,14H,4H2,1-3H3
InChIKeySUBMWAJQMXMGFY-UHFFFAOYSA-N
MW309.27 g/mol
LogP5.41
Rot. Bonds3

About 2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene

2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene (PubChem CID 79975064) has the molecular formula C15H17BrS and a molecular weight of 309.27 g/mol. Its IUPAC name is 2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene.

Molecular Properties

Compound Name2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene
PubChem CID79975064
Molecular FormulaC15H17BrS
Molecular Weight309.27 g/mol
Exact Mass308.02
IUPAC Name2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene
SMILESCCc1ccsc1C(Br)c1ccc(C)c(C)c1
InChIInChI=1S/C15H17BrS/c1-4-12-7-8-17-15(12)14(16)13-6-5-10(2)11(3)9-13/h5-9,14H,4H2,1-3H3
InChIKeySUBMWAJQMXMGFY-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.27
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-ethylthiophene
CID 79976512
2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene
CID 63435676
2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene
CID 81157909
2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene
CID 104661842
6-[bromo-(3-ethylthiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 79975047
2-[bromo(thiophen-2-yl)methyl]-3-ethylthiophene
CID 79975387
(3-ethylthiophen-2-yl)-(4-methylphenyl)methanamine
CID 79985619
2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene
CID 79975273
2,3-dibromo-5-[bromo-(3-ethylthiophen-2-yl)methyl]thiophene
CID 80534116
2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene
CID 63444838
(3,4-dimethylphenyl)-(3-methylthiophen-2-yl)methanol
CID 61101702
2-[chloro-(2,5-dimethylphenyl)methyl]-3-ethylthiophene
CID 79975785

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene?
The IUPAC name of 2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene (CID 79975064) is 2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene.
What is the SMILES notation for 2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene?
The canonical SMILES for 2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene is CCc1ccsc1C(Br)c1ccc(C)c(C)c1.
What is the InChIKey of 2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene?
The InChIKey is SUBMWAJQMXMGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrS/c1-4-12-7-8-17-15(12)14(16)13-6-5-10(2)11(3)9-13/h5-9,14H,4H2,1-3H3.
What are the key properties of 2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene?
2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene has a molecular weight of 309.27 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene is sourced from PubChem (CID 79975064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).