3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene

C14H14Br2OS — CID 102835860

IUPAC3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene
SMILESCOc1cc(C(Br)c2cc(Br)c(C)s2)ccc1C
InChIInChI=1S/C14H14Br2OS/c1-8-4-5-10(6-12(8)17-3)14(16)13-7-11(15)9(2)18-13/h4-7,14H,1-3H3
InChIKeyNNEVTRGQCBCDPH-UHFFFAOYSA-N
MW390.14 g/mol
LogP5.62
Rot. Bonds3

About 3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene

3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene (PubChem CID 102835860) has the molecular formula C14H14Br2OS and a molecular weight of 390.14 g/mol. Its IUPAC name is 3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene
PubChem CID102835860
Molecular FormulaC14H14Br2OS
Molecular Weight390.14 g/mol
Exact Mass387.91
IUPAC Name3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene
SMILESCOc1cc(C(Br)c2cc(Br)c(C)s2)ccc1C
InChIInChI=1S/C14H14Br2OS/c1-8-4-5-10(6-12(8)17-3)14(16)13-7-11(15)9(2)18-13/h4-7,14H,1-3H3
InChIKeyNNEVTRGQCBCDPH-UHFFFAOYSA-N
XLogP5.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.14
LogP ≤ 55.62
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-5-[bromo-(4-bromo-3-methylphenyl)methyl]-2-methylthiophene
CID 102835790
3-bromo-5-[bromo-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835829
3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene
CID 102835918
3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene
CID 102835832
5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene
CID 65238300
3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene
CID 107981023
3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene
CID 102836139
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 55198539
4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439681
3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene
CID 102835361
1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-methoxy-4-methylphenyl)-N-methylmethanamine
CID 102828202
3-bromo-5-[bromo-(5-bromothiophen-3-yl)methyl]-2-methylthiophene
CID 107965052

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene?
The IUPAC name of 3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene (CID 102835860) is 3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene?
The canonical SMILES for 3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene is COc1cc(C(Br)c2cc(Br)c(C)s2)ccc1C.
What is the InChIKey of 3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene?
The InChIKey is NNEVTRGQCBCDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2OS/c1-8-4-5-10(6-12(8)17-3)14(16)13-7-11(15)9(2)18-13/h4-7,14H,1-3H3.
What are the key properties of 3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene?
3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene has a molecular weight of 390.14 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene is sourced from PubChem (CID 102835860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).