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

C14H15BrS — CID 63435676

IUPAC2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene
SMILESCc1ccc(C(Br)c2sccc2C)cc1C
InChIInChI=1S/C14H15BrS/c1-9-4-5-12(8-11(9)3)13(15)14-10(2)6-7-16-14/h4-8,13H,1-3H3
InChIKeyGIIMEBMQVRVIPS-UHFFFAOYSA-N
MW295.25 g/mol
LogP5.16
Rot. Bonds2

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

2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene (PubChem CID 63435676) has the molecular formula C14H15BrS and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene.

Molecular Properties

Compound Name2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene
PubChem CID63435676
Molecular FormulaC14H15BrS
Molecular Weight295.25 g/mol
Exact Mass294.01
IUPAC Name2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene
SMILESCc1ccc(C(Br)c2sccc2C)cc1C
InChIInChI=1S/C14H15BrS/c1-9-4-5-12(8-11(9)3)13(15)14-10(2)6-7-16-14/h4-8,13H,1-3H3
InChIKeyGIIMEBMQVRVIPS-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.25
LogP ≤ 55.16
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-(3,4-dichlorophenyl)methyl]-3-methylthiophene
CID 63444838
2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene
CID 79975064
(3,4-dimethylphenyl)-(3-methylthiophen-2-yl)methanol
CID 61101702
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene
CID 80642142
2-[bromo-(4-phenylphenyl)methyl]-3-methylthiophene
CID 63437840
6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62300385
3-bromo-5-[bromo-(3-methylthiophen-2-yl)methyl]-2-methylthiophene
CID 102835807
2-[bromo(thiophen-2-yl)methyl]-3-methylthiophene
CID 61098512
2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene
CID 80530329
5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene
CID 80745931
2-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-methylthiophene
CID 63443253
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-3-methylthiophene
CID 63435889

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene?
The IUPAC name of 2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene (CID 63435676) is 2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene.
What is the SMILES notation for 2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene?
The canonical SMILES for 2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene is Cc1ccc(C(Br)c2sccc2C)cc1C.
What is the InChIKey of 2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene?
The InChIKey is GIIMEBMQVRVIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrS/c1-9-4-5-12(8-11(9)3)13(15)14-10(2)6-7-16-14/h4-8,13H,1-3H3.
What are the key properties of 2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene?
2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene has a molecular weight of 295.25 g/mol, XLogP of 5.16, 2 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-methylthiophene is sourced from PubChem (CID 63435676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).