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

C13H11Br2ClOS — CID 80533464

IUPAC2-bromo-5-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-chlorothiophene
SMILESCOc1ccc(C)cc1C(Br)c1cc(Cl)c(Br)s1
InChIInChI=1S/C13H11Br2ClOS/c1-7-3-4-10(17-2)8(5-7)12(14)11-6-9(16)13(15)18-11/h3-6,12H,1-2H3
InChIKeyCYUHCIMTIQRGHT-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.97
Rot. Bonds3

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

2-bromo-5-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-chlorothiophene (PubChem CID 80533464) has the molecular formula C13H11Br2ClOS and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-bromo-5-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-chlorothiophene.

Molecular Properties

Compound Name2-bromo-5-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-chlorothiophene
PubChem CID80533464
Molecular FormulaC13H11Br2ClOS
Molecular Weight410.56 g/mol
Exact Mass407.86
IUPAC Name2-bromo-5-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-chlorothiophene
SMILESCOc1ccc(C)cc1C(Br)c1cc(Cl)c(Br)s1
InChIInChI=1S/C13H11Br2ClOS/c1-7-3-4-10(17-2)8(5-7)12(14)11-6-9(16)13(15)18-11/h3-6,12H,1-2H3
InChIKeyCYUHCIMTIQRGHT-UHFFFAOYSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.97
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

2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene
CID 106863221
(5-bromo-4-chlorothiophen-2-yl)-(2,5-dimethoxyphenyl)methanamine
CID 80530686
1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene
CID 106863008
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylthiophene
CID 63435888
(5-bromo-4-chlorothiophen-2-yl)-(2,4-dimethylphenyl)methanamine
CID 80530680
(5-bromo-4-chlorothiophen-2-yl)-(2-chloro-4-methylphenyl)methanamine
CID 106861118
(4-bromo-2-chlorophenyl)-(2-methoxy-5-methylphenyl)methanamine
CID 43805331
2-(1-bromo-2,2-difluoroethyl)-1-methoxy-4-methylbenzene
CID 103514543
5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764907
2-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-methylthiophene
CID 63443253
1-(4-bromo-5-chlorothiophen-2-yl)-1-(2-methoxy-5-methylphenyl)-N-methylmethanamine
CID 102828304
2-[bromo-(2-fluorophenyl)methyl]-1-methoxy-4-methylbenzene
CID 63443769

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-chlorothiophene?
The IUPAC name of 2-bromo-5-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-chlorothiophene (CID 80533464) is 2-bromo-5-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-chlorothiophene.
What is the SMILES notation for 2-bromo-5-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-chlorothiophene?
The canonical SMILES for 2-bromo-5-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-chlorothiophene is COc1ccc(C)cc1C(Br)c1cc(Cl)c(Br)s1.
What is the InChIKey of 2-bromo-5-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-chlorothiophene?
The InChIKey is CYUHCIMTIQRGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClOS/c1-7-3-4-10(17-2)8(5-7)12(14)11-6-9(16)13(15)18-11/h3-6,12H,1-2H3.
What are the key properties of 2-bromo-5-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-chlorothiophene?
2-bromo-5-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-chlorothiophene has a molecular weight of 410.56 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-chlorothiophene is sourced from PubChem (CID 80533464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).