1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene

C14H10Br2F2S — CID 79206926

IUPAC1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene
SMILESCSc1ccccc1C(Br)c1cc(F)c(Br)cc1F
InChIInChI=1S/C14H10Br2F2S/c1-19-13-5-3-2-4-8(13)14(16)9-6-12(18)10(15)7-11(9)17/h2-7,14H,1H3
InChIKeyVQEDSDKAUJAJDN-UHFFFAOYSA-N
MW408.11 g/mol
LogP5.93
Rot. Bonds3

About 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene

1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene (PubChem CID 79206926) has the molecular formula C14H10Br2F2S and a molecular weight of 408.11 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene
PubChem CID79206926
Molecular FormulaC14H10Br2F2S
Molecular Weight408.11 g/mol
Exact Mass405.88
IUPAC Name1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene
SMILESCSc1ccccc1C(Br)c1cc(F)c(Br)cc1F
InChIInChI=1S/C14H10Br2F2S/c1-19-13-5-3-2-4-8(13)14(16)9-6-12(18)10(15)7-11(9)17/h2-7,14H,1H3
InChIKeyVQEDSDKAUJAJDN-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.11
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79730436
1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050590
3-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene
CID 80537224
4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene
CID 79217999
1-bromo-2,5-difluoro-4-propan-2-ylbenzene
CID 58333577
2-(3-bromo-4-fluorophenyl)-1-(2-methylsulfanylphenyl)ethanamine
CID 115819033
1-[bromo-(2-methylphenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79731627
1-[bromo-(2-fluorophenyl)methyl]-2-fluorobenzene
CID 22565374
1-[bromo-(2-bromo-5-methylphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304191
1-bromo-4-[bromo-(2-fluorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057401
2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene
CID 80641887
4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene
CID 115483069

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene?
The IUPAC name of 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene (CID 79206926) is 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene?
The canonical SMILES for 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene is CSc1ccccc1C(Br)c1cc(F)c(Br)cc1F.
What is the InChIKey of 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene?
The InChIKey is VQEDSDKAUJAJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2F2S/c1-19-13-5-3-2-4-8(13)14(16)9-6-12(18)10(15)7-11(9)17/h2-7,14H,1H3.
What are the key properties of 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene?
1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene has a molecular weight of 408.11 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene is sourced from PubChem (CID 79206926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).