3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene

C12H8Br2Cl2OS — CID 102836336

IUPAC3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene
SMILESCOc1cc(Br)ccc1C(Cl)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H8Br2Cl2OS/c1-17-9-4-6(13)2-3-7(9)11(15)10-5-8(14)12(16)18-10/h2-5,11H,1H3
InChIKeyQBYMIQSJYWVJJI-UHFFFAOYSA-N
MW430.98 g/mol
LogP6.26
Rot. Bonds3

About 3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene

3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene (PubChem CID 102836336) has the molecular formula C12H8Br2Cl2OS and a molecular weight of 430.98 g/mol. Its IUPAC name is 3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene.

Molecular Properties

Compound Name3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene
PubChem CID102836336
Molecular FormulaC12H8Br2Cl2OS
Molecular Weight430.98 g/mol
Exact Mass427.80
IUPAC Name3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene
SMILESCOc1cc(Br)ccc1C(Cl)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H8Br2Cl2OS/c1-17-9-4-6(13)2-3-7(9)11(15)10-5-8(14)12(16)18-10/h2-5,11H,1H3
InChIKeyQBYMIQSJYWVJJI-UHFFFAOYSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 56.26
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-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene
CID 115369931
1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399649
1,4-dibromo-2-[chloro-(2,4-dimethoxyphenyl)methyl]benzene
CID 63429476
3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene
CID 102835832
1,4-dibromo-2-[(5-bromo-2-methoxyphenyl)-chloromethyl]benzene
CID 114374882
4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene
CID 115369785
(4-bromo-2-methoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanamine
CID 113296008
2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene
CID 113296141
3-bromo-2-chloro-5-[chloro-(2,5-dichlorothiophen-3-yl)methyl]thiophene
CID 107965054
3-bromo-2-chloro-5-[chloro-(2-chloro-3-methylphenyl)methyl]thiophene
CID 102836292
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene
CID 115369813
(4-bromo-5-chlorothiophen-2-yl)-(4-bromophenyl)methanamine
CID 102828019

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene?
The IUPAC name of 3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene (CID 102836336) is 3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene.
What is the SMILES notation for 3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene?
The canonical SMILES for 3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene is COc1cc(Br)ccc1C(Cl)c1cc(Br)c(Cl)s1.
What is the InChIKey of 3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene?
The InChIKey is QBYMIQSJYWVJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2Cl2OS/c1-17-9-4-6(13)2-3-7(9)11(15)10-5-8(14)12(16)18-10/h2-5,11H,1H3.
What are the key properties of 3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene?
3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene has a molecular weight of 430.98 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene is sourced from PubChem (CID 102836336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).