3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene

C12H9Br2ClS — CID 80535928

IUPAC3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene
SMILESCc1ccc(Br)cc1C(Cl)c1sccc1Br
InChIInChI=1S/C12H9Br2ClS/c1-7-2-3-8(13)6-9(7)11(15)12-10(14)4-5-16-12/h2-6,11H,1H3
InChIKeyCKHDXPODYRRNCN-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.91
Rot. Bonds2

About 3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene

3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene (PubChem CID 80535928) has the molecular formula C12H9Br2ClS and a molecular weight of 380.53 g/mol. Its IUPAC name is 3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene
PubChem CID80535928
Molecular FormulaC12H9Br2ClS
Molecular Weight380.53 g/mol
Exact Mass377.85
IUPAC Name3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene
SMILESCc1ccc(Br)cc1C(Cl)c1sccc1Br
InChIInChI=1S/C12H9Br2ClS/c1-7-2-3-8(13)6-9(7)11(15)12-10(14)4-5-16-12/h2-6,11H,1H3
InChIKeyCKHDXPODYRRNCN-UHFFFAOYSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.91
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

2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene
CID 80530319
3-bromo-2-[chloro-(2,5-dibromophenyl)methyl]thiophene
CID 63796464
2-[bromo-(5-bromo-2-methylphenyl)methyl]-3-chlorothiophene
CID 80531892
5-[(3-bromothiophen-2-yl)-chloromethyl]-2,3-dimethylthiophene
CID 80537402
2,5-dibromo-3-[(3-bromothiophen-2-yl)-chloromethyl]thiophene
CID 63796992
3-bromo-2-[bromo-(2,4,6-trimethylphenyl)methyl]thiophene
CID 63796148
1-(5-bromo-2-methylphenyl)-2-(3-bromothiophen-2-yl)ethanol
CID 115790767
2-bromo-3-[(3-bromothiophen-2-yl)-chloromethyl]furan
CID 106855685
N-[(4-bromo-2-methylphenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 80535141
2-[chloro-(2,5-dimethylphenyl)methyl]-3-ethylthiophene
CID 79975785
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline
CID 43758862
4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene
CID 65307334

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene?
The IUPAC name of 3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene (CID 80535928) is 3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene.
What is the SMILES notation for 3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene?
The canonical SMILES for 3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene is Cc1ccc(Br)cc1C(Cl)c1sccc1Br.
What is the InChIKey of 3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene?
The InChIKey is CKHDXPODYRRNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2ClS/c1-7-2-3-8(13)6-9(7)11(15)12-10(14)4-5-16-12/h2-6,11H,1H3.
What are the key properties of 3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene?
3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene has a molecular weight of 380.53 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene is sourced from PubChem (CID 80535928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).