3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene

C12H9Br2ClS — CID 81474189

IUPAC3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene
SMILESCc1cc(Br)c(C(Cl)c2ccsc2)cc1Br
InChIInChI=1S/C12H9Br2ClS/c1-7-4-11(14)9(5-10(7)13)12(15)8-2-3-16-6-8/h2-6,12H,1H3
InChIKeyIFYSNHXEANFPCL-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.91
Rot. Bonds2

About 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene

3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene (PubChem CID 81474189) has the molecular formula C12H9Br2ClS and a molecular weight of 380.53 g/mol. Its IUPAC name is 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene.

Molecular Properties

Compound Name3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene
PubChem CID81474189
Molecular FormulaC12H9Br2ClS
Molecular Weight380.53 g/mol
Exact Mass377.85
IUPAC Name3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene
SMILESCc1cc(Br)c(C(Cl)c2ccsc2)cc1Br
InChIInChI=1S/C12H9Br2ClS/c1-7-4-11(14)9(5-10(7)13)12(15)8-2-3-16-6-8/h2-6,12H,1H3
InChIKeyIFYSNHXEANFPCL-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

1,4-dibromo-2-[(4-bromo-3-chlorophenyl)-chloromethyl]-5-methylbenzene
CID 81472967
1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene
CID 81473564
1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene
CID 81474193
1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene
CID 81473803
1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene
CID 81474075
1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene
CID 81472849
3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene
CID 65432606
3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiophene
CID 79597717
5-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 81473689
1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene
CID 81474086
(S)-(2-bromo-4-methylphenyl)-thiophen-3-ylmethanamine
CID 171221689
1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene
CID 81472723

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene?
The IUPAC name of 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene (CID 81474189) is 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene.
What is the SMILES notation for 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene?
The canonical SMILES for 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene is Cc1cc(Br)c(C(Cl)c2ccsc2)cc1Br.
What is the InChIKey of 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene?
The InChIKey is IFYSNHXEANFPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2ClS/c1-7-4-11(14)9(5-10(7)13)12(15)8-2-3-16-6-8/h2-6,12H,1H3.
What are the key properties of 3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene?
3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]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-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene is sourced from PubChem (CID 81474189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).