3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene

C14H15BrO2S — CID 61096009

IUPAC3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
SMILESCOc1cc(C)c(C(Br)c2ccsc2)cc1OC
InChIInChI=1S/C14H15BrO2S/c1-9-6-12(16-2)13(17-3)7-11(9)14(15)10-4-5-18-8-10/h4-8,14H,1-3H3
InChIKeyIZBIORBTPUPJHB-UHFFFAOYSA-N
MW327.24 g/mol
LogP4.56
Rot. Bonds4

About 3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene

3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene (PubChem CID 61096009) has the molecular formula C14H15BrO2S and a molecular weight of 327.24 g/mol. Its IUPAC name is 3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene.

Molecular Properties

Compound Name3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
PubChem CID61096009
Molecular FormulaC14H15BrO2S
Molecular Weight327.24 g/mol
Exact Mass326.00
IUPAC Name3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
SMILESCOc1cc(C)c(C(Br)c2ccsc2)cc1OC
InChIInChI=1S/C14H15BrO2S/c1-9-6-12(16-2)13(17-3)7-11(9)14(15)10-4-5-18-8-10/h4-8,14H,1-3H3
InChIKeyIZBIORBTPUPJHB-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

3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene
CID 65432606
(4,5-dimethoxy-2-methylphenyl)-thiophen-3-ylmethanamine
CID 43626602
3-[bromo-(5-bromo-2-methoxyphenyl)methyl]thiophene
CID 63435890
1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443811
1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443435
3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene
CID 61098604
(R)-(2-bromo-4,5-dimethoxyphenyl)-thiophen-3-ylmethanamine
CID 171198892
3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene
CID 63441143
3-[bromo(thiophen-3-yl)methyl]-2,5-dimethylthiophene
CID 61098752
1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443430
3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]thiophene
CID 63442261
1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443346

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene?
The IUPAC name of 3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene (CID 61096009) is 3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene.
What is the SMILES notation for 3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene?
The canonical SMILES for 3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene is COc1cc(C)c(C(Br)c2ccsc2)cc1OC.
What is the InChIKey of 3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene?
The InChIKey is IZBIORBTPUPJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO2S/c1-9-6-12(16-2)13(17-3)7-11(9)14(15)10-4-5-18-8-10/h4-8,14H,1-3H3.
What are the key properties of 3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene?
3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene 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 3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene is sourced from PubChem (CID 61096009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).