3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene

C15H17BrOS — CID 79807826

IUPAC3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene
SMILESCc1cscc1C(Br)c1ccc(OC(C)C)cc1
InChIInChI=1S/C15H17BrOS/c1-10(2)17-13-6-4-12(5-7-13)15(16)14-9-18-8-11(14)3/h4-10,15H,1-3H3
InChIKeyVTZRBOOXUNCKQX-UHFFFAOYSA-N
MW325.27 g/mol
LogP5.33
Rot. Bonds4

About 3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene

3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene (PubChem CID 79807826) has the molecular formula C15H17BrOS and a molecular weight of 325.27 g/mol. Its IUPAC name is 3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene.

Molecular Properties

Compound Name3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene
PubChem CID79807826
Molecular FormulaC15H17BrOS
Molecular Weight325.27 g/mol
Exact Mass324.02
IUPAC Name3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene
SMILESCc1cscc1C(Br)c1ccc(OC(C)C)cc1
InChIInChI=1S/C15H17BrOS/c1-10(2)17-13-6-4-12(5-7-13)15(16)14-9-18-8-11(14)3/h4-10,15H,1-3H3
InChIKeyVTZRBOOXUNCKQX-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.27
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene
CID 79808743
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-propan-2-ylbenzene
CID 63441254
5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene
CID 65237949
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene
CID 63441611
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-difluorobenzene
CID 63441120
3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene
CID 79808350
1-bromo-3-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene
CID 107958755
1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene
CID 63441349
bromo-(4-propan-2-yloxyphenyl)methanamine
CID 116947610
3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene
CID 79808949
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,2-difluorobenzene
CID 63441119
2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene
CID 63441575

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene?
The IUPAC name of 3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene (CID 79807826) is 3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene.
What is the SMILES notation for 3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene?
The canonical SMILES for 3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene is Cc1cscc1C(Br)c1ccc(OC(C)C)cc1.
What is the InChIKey of 3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene?
The InChIKey is VTZRBOOXUNCKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrOS/c1-10(2)17-13-6-4-12(5-7-13)15(16)14-9-18-8-11(14)3/h4-10,15H,1-3H3.
What are the key properties of 3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene?
3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene has a molecular weight of 325.27 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene is sourced from PubChem (CID 79807826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).