3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene

C17H15BrOS — CID 79808743

IUPAC3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene
SMILESCOc1ccc2cc(C(Br)c3cscc3C)ccc2c1
InChIInChI=1S/C17H15BrOS/c1-11-9-20-10-16(11)17(18)14-4-3-13-8-15(19-2)6-5-12(13)7-14/h3-10,17H,1-2H3
InChIKeyMHGRODRTUYHALZ-UHFFFAOYSA-N
MW347.28 g/mol
LogP5.70
Rot. Bonds3

About 3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene

3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene (PubChem CID 79808743) has the molecular formula C17H15BrOS and a molecular weight of 347.28 g/mol. Its IUPAC name is 3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene.

Molecular Properties

Compound Name3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene
PubChem CID79808743
Molecular FormulaC17H15BrOS
Molecular Weight347.28 g/mol
Exact Mass346.00
IUPAC Name3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene
SMILESCOc1ccc2cc(C(Br)c3cscc3C)ccc2c1
InChIInChI=1S/C17H15BrOS/c1-11-9-20-10-16(11)17(18)14-4-3-13-8-15(19-2)6-5-12(13)7-14/h3-10,17H,1-2H3
InChIKeyMHGRODRTUYHALZ-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.28
LogP ≤ 55.70
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]-2,5-dimethylfuran
CID 63444446
3-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-methylthiophene
CID 79807826
2-[bromo-(6-methoxynaphthalen-2-yl)methyl]-3-methylfuran
CID 63444447
3-[bromo-(3-bromo-4-fluorophenyl)methyl]-4-methylthiophene
CID 79808350
2-[bromo(phenyl)methyl]-6-methoxynaphthalene
CID 63444351
(2-bromo-4-methoxyphenyl)-(4-methylthiophen-3-yl)methanol
CID 79808837
2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene
CID 81476572
5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 79807721
1-[bromo-(3,4-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438789
2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile
CID 83085596
2-(1-bromo-2,2,3,3-tetrafluoropropyl)-6-methoxynaphthalene
CID 79660923
3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-4-methylthiophene
CID 79807936

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene?
The IUPAC name of 3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene (CID 79808743) is 3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene.
What is the SMILES notation for 3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene?
The canonical SMILES for 3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene is COc1ccc2cc(C(Br)c3cscc3C)ccc2c1.
What is the InChIKey of 3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene?
The InChIKey is MHGRODRTUYHALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrOS/c1-11-9-20-10-16(11)17(18)14-4-3-13-8-15(19-2)6-5-12(13)7-14/h3-10,17H,1-2H3.
What are the key properties of 3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene?
3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene has a molecular weight of 347.28 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(6-methoxynaphthalen-2-yl)methyl]-4-methylthiophene is sourced from PubChem (CID 79808743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).