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

C12H9Br2ClO2S2 — CID 61085021

IUPAC2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene
SMILESCS(=O)(=O)c1cccc(C(Cl)c2cc(Br)sc2Br)c1
InChIInChI=1S/C12H9Br2ClO2S2/c1-19(16,17)8-4-2-3-7(5-8)11(15)9-6-10(13)18-12(9)14/h2-6,11H,1H3
InChIKeyHFKSHBGXDGKHCN-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.00
Rot. Bonds3

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

2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene (PubChem CID 61085021) has the molecular formula C12H9Br2ClO2S2 and a molecular weight of 444.60 g/mol. Its IUPAC name is 2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene
PubChem CID61085021
Molecular FormulaC12H9Br2ClO2S2
Molecular Weight444.60 g/mol
Exact Mass441.81
IUPAC Name2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene
SMILESCS(=O)(=O)c1cccc(C(Cl)c2cc(Br)sc2Br)c1
InChIInChI=1S/C12H9Br2ClO2S2/c1-19(16,17)8-4-2-3-7(5-8)11(15)9-6-10(13)18-12(9)14/h2-6,11H,1H3
InChIKeyHFKSHBGXDGKHCN-UHFFFAOYSA-N
XLogP5.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene
CID 81474086
3-bromo-2-chloro-5-[chloro-(3-methylsulfonylphenyl)methyl]thiophene
CID 102836321
2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylthiophene
CID 61082520
2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene
CID 61098377
1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085108
(2,5-dibromothiophen-3-yl)-(4-methylsulfonylphenyl)methanol
CID 61082622
2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene
CID 63436307
1-[chloro-(4-ethylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085396
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
(3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol
CID 65278954
(4-chlorophenyl)-(3-methylsulfonylphenyl)methanol
CID 61101064
2,3-dibromo-5-[chloro-(2,5-dibromothiophen-3-yl)methyl]thiophene
CID 80538783

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene (CID 61085021) is 2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene is CS(=O)(=O)c1cccc(C(Cl)c2cc(Br)sc2Br)c1.
What is the InChIKey of 2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene?
The InChIKey is HFKSHBGXDGKHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2ClO2S2/c1-19(16,17)8-4-2-3-7(5-8)11(15)9-6-10(13)18-12(9)14/h2-6,11H,1H3.
What are the key properties of 2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene?
2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene has a molecular weight of 444.60 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene is sourced from PubChem (CID 61085021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).