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

C13H12BrClOS — CID 80642142

IUPAC2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene
SMILESCOc1ccc(C(Br)c2sccc2Cl)cc1C
InChIInChI=1S/C13H12BrClOS/c1-8-7-9(3-4-11(8)16-2)12(14)13-10(15)5-6-17-13/h3-7,12H,1-2H3
InChIKeyNSPRTTDQFLAPFI-UHFFFAOYSA-N
MW331.66 g/mol
LogP5.20
Rot. Bonds3

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

2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene (PubChem CID 80642142) has the molecular formula C13H12BrClOS and a molecular weight of 331.66 g/mol. Its IUPAC name is 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene.

Molecular Properties

Compound Name2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene
PubChem CID80642142
Molecular FormulaC13H12BrClOS
Molecular Weight331.66 g/mol
Exact Mass329.95
IUPAC Name2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene
SMILESCOc1ccc(C(Br)c2sccc2Cl)cc1C
InChIInChI=1S/C13H12BrClOS/c1-8-7-9(3-4-11(8)16-2)12(14)13-10(15)5-6-17-13/h3-7,12H,1-2H3
InChIKeyNSPRTTDQFLAPFI-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.66
LogP ≤ 55.20
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-chlorothiophen-2-yl)-(4-methoxy-3-methylphenyl)methyl]hydrazine
CID 107362142
2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene
CID 63444838
2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene
CID 80531532
2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene
CID 63435676
2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene
CID 80530329
4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene
CID 82878606
(3-bromothiophen-2-yl)-(4-methoxy-3-methylphenyl)methanamine
CID 63798442
(3-chloro-4-methoxyphenyl)-(3-methylthiophen-2-yl)methanamine
CID 43464562
2-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-methylthiophene
CID 63443253
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-3-methylthiophene
CID 63435889
4-bromo-2-[bromo-(4-methoxy-3-methylphenyl)methyl]-1-chlorobenzene
CID 63442964
2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-3-methoxythiophene
CID 83068073

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene?
The IUPAC name of 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene (CID 80642142) is 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene.
What is the SMILES notation for 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene?
The canonical SMILES for 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene is COc1ccc(C(Br)c2sccc2Cl)cc1C.
What is the InChIKey of 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene?
The InChIKey is NSPRTTDQFLAPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClOS/c1-8-7-9(3-4-11(8)16-2)12(14)13-10(15)5-6-17-13/h3-7,12H,1-2H3.
What are the key properties of 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene?
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene has a molecular weight of 331.66 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene is sourced from PubChem (CID 80642142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).