2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene

C14H15BrO2S — CID 61096679

IUPAC2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene
SMILESCOc1ccc(OC)c(C(Br)c2sccc2C)c1
InChIInChI=1S/C14H15BrO2S/c1-9-6-7-18-14(9)13(15)11-8-10(16-2)4-5-12(11)17-3/h4-8,13H,1-3H3
InChIKeyMETOFJJWLPIENB-UHFFFAOYSA-N
MW327.24 g/mol
LogP4.56
Rot. Bonds4

About 2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene

2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene (PubChem CID 61096679) has the molecular formula C14H15BrO2S and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene.

Molecular Properties

Compound Name2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene
PubChem CID61096679
Molecular FormulaC14H15BrO2S
Molecular Weight327.24 g/mol
Exact Mass326.00
IUPAC Name2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene
SMILESCOc1ccc(OC)c(C(Br)c2sccc2C)c1
InChIInChI=1S/C14H15BrO2S/c1-9-6-7-18-14(9)13(15)11-8-10(16-2)4-5-12(11)17-3/h4-8,13H,1-3H3
InChIKeyMETOFJJWLPIENB-UHFFFAOYSA-N
XLogP4.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-methylthiophene
CID 63443253
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-3-methylthiophene
CID 63435889
2-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]-3-methylthiophene
CID 65433577
5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65296664
2-[bromo-(4-bromo-2-methylphenyl)methyl]-1,4-dimethoxybenzene
CID 63437065
2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylfuran
CID 61096479
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene
CID 80642142
1-[bromo-(2-methoxy-5-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438493
2-[bromo-(4-bromo-2-methoxyphenyl)methyl]-1,4-dimethoxybenzene
CID 115369851
1-[(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 4272762
(2-methoxy-5-methylphenyl)-(3-methylthiophen-2-yl)methanamine
CID 43626117
(2,5-dimethoxyphenyl)-(2-methylthiophen-3-yl)methanamine
CID 102842057

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene?
The IUPAC name of 2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene (CID 61096679) is 2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene.
What is the SMILES notation for 2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene?
The canonical SMILES for 2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene is COc1ccc(OC)c(C(Br)c2sccc2C)c1.
What is the InChIKey of 2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene?
The InChIKey is METOFJJWLPIENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO2S/c1-9-6-7-18-14(9)13(15)11-8-10(16-2)4-5-12(11)17-3/h4-8,13H,1-3H3.
What are the key properties of 2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene?
2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene has a molecular weight of 327.24 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene is sourced from PubChem (CID 61096679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).