2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene

C12H8Br2Cl2S — CID 106863221

IUPAC2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene
SMILESCc1ccc(C(Br)c2cc(Cl)c(Br)s2)c(Cl)c1
InChIInChI=1S/C12H8Br2Cl2S/c1-6-2-3-7(8(15)4-6)11(13)10-5-9(16)12(14)17-10/h2-5,11H,1H3
InChIKeyRJTMJXRWCGGVLY-UHFFFAOYSA-N
MW414.98 g/mol
LogP6.61
Rot. Bonds2

About 2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene

2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene (PubChem CID 106863221) has the molecular formula C12H8Br2Cl2S and a molecular weight of 414.98 g/mol. Its IUPAC name is 2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene.

Molecular Properties

Compound Name2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene
PubChem CID106863221
Molecular FormulaC12H8Br2Cl2S
Molecular Weight414.98 g/mol
Exact Mass411.81
IUPAC Name2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene
SMILESCc1ccc(C(Br)c2cc(Cl)c(Br)s2)c(Cl)c1
InChIInChI=1S/C12H8Br2Cl2S/c1-6-2-3-7(8(15)4-6)11(13)10-5-9(16)12(14)17-10/h2-5,11H,1H3
InChIKeyRJTMJXRWCGGVLY-UHFFFAOYSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-4-chlorothiophen-2-yl)-(2-chloro-4-methylphenyl)methanamine
CID 106861118
2-bromo-5-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-chlorothiophene
CID 80533464
(5-bromo-4-chlorothiophen-2-yl)-(2,4-dimethylphenyl)methanamine
CID 80530680
2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene
CID 106862993
2-bromo-5-[bromo-(2,4-difluorophenyl)methyl]-3-chlorothiophene
CID 80533517
2-[bromo-(4-bromo-2-chlorophenyl)methyl]-5-methylthiophene
CID 63435870
3-bromo-5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-chlorothiophene
CID 102836721
2-[bromo-(2-chloro-4-methylphenyl)methyl]-3,5-dimethylthiophene
CID 106863236
2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene
CID 80534660
2-[bromo-(4-bromo-2-chlorophenyl)methyl]-5-chlorothiophene
CID 63441426
2-[bromo-(5-bromo-4-chlorothiophen-2-yl)methyl]-5-chlorofuran
CID 106689187
1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene
CID 106862999

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene?
The IUPAC name of 2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene (CID 106863221) is 2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene.
What is the SMILES notation for 2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene?
The canonical SMILES for 2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene is Cc1ccc(C(Br)c2cc(Cl)c(Br)s2)c(Cl)c1.
What is the InChIKey of 2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene?
The InChIKey is RJTMJXRWCGGVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2Cl2S/c1-6-2-3-7(8(15)4-6)11(13)10-5-9(16)12(14)17-10/h2-5,11H,1H3.
What are the key properties of 2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene?
2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene has a molecular weight of 414.98 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene is sourced from PubChem (CID 106863221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).