2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene

C14H12BrFS — CID 63458750

IUPAC2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene
SMILESCc1cccc(SCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C14H12BrFS/c1-10-3-2-4-12(7-10)17-9-11-5-6-14(16)13(15)8-11/h2-8H,9H2,1H3
InChIKeyHYILUYDBDRCANA-UHFFFAOYSA-N
MW311.22 g/mol
LogP5.19
Rot. Bonds3

About 2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene

2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene (PubChem CID 63458750) has the molecular formula C14H12BrFS and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene
PubChem CID63458750
Molecular FormulaC14H12BrFS
Molecular Weight311.22 g/mol
Exact Mass309.98
IUPAC Name2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene
SMILESCc1cccc(SCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C14H12BrFS/c1-10-3-2-4-12(7-10)17-9-11-5-6-14(16)13(15)8-11/h2-8H,9H2,1H3
InChIKeyHYILUYDBDRCANA-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.22
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193761
3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66353241
2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid
CID 114012294
N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66348477
[4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384694
1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene
CID 112736331
[4-fluoro-3-[(3-methylphenyl)sulfanylmethyl]phenyl]methanamine
CID 61242880
methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate
CID 103749686
1,2-difluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657909
2-[(3-bromo-4-fluorophenyl)methyl]-2-(3-methylphenyl)propane-1,3-diol
CID 79444855
1-(3-bromo-4-fluorophenyl)-3-(3-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 66073323
2-bromo-1-fluoro-4-[(2-methoxyphenyl)sulfanylmethyl]benzene
CID 54971139

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene?
The IUPAC name of 2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene (CID 63458750) is 2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene?
The canonical SMILES for 2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene is Cc1cccc(SCc2ccc(F)c(Br)c2)c1.
What is the InChIKey of 2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene?
The InChIKey is HYILUYDBDRCANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFS/c1-10-3-2-4-12(7-10)17-9-11-5-6-14(16)13(15)8-11/h2-8H,9H2,1H3.
What are the key properties of 2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene?
2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene has a molecular weight of 311.22 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 63458750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).