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

C14H12BrFS — CID 55191860

IUPAC2-bromo-4-fluoro-1-[(2-methylphenyl)sulfanylmethyl]benzene
SMILESCc1ccccc1SCc1ccc(F)cc1Br
InChIInChI=1S/C14H12BrFS/c1-10-4-2-3-5-14(10)17-9-11-6-7-12(16)8-13(11)15/h2-8H,9H2,1H3
InChIKeyXGCRFKIPJQHPGU-UHFFFAOYSA-N
MW311.22 g/mol
LogP5.19
Rot. Bonds3

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

2-bromo-4-fluoro-1-[(2-methylphenyl)sulfanylmethyl]benzene (PubChem CID 55191860) has the molecular formula C14H12BrFS and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-bromo-4-fluoro-1-[(2-methylphenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name2-bromo-4-fluoro-1-[(2-methylphenyl)sulfanylmethyl]benzene
PubChem CID55191860
Molecular FormulaC14H12BrFS
Molecular Weight311.22 g/mol
Exact Mass309.98
IUPAC Name2-bromo-4-fluoro-1-[(2-methylphenyl)sulfanylmethyl]benzene
SMILESCc1ccccc1SCc1ccc(F)cc1Br
InChIInChI=1S/C14H12BrFS/c1-10-4-2-3-5-14(10)17-9-11-6-7-12(16)8-13(11)15/h2-8H,9H2,1H3
InChIKeyXGCRFKIPJQHPGU-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

[5-fluoro-2-[(2-methylphenyl)sulfanylmethyl]phenyl]methanamine
CID 55173090
2-[(4-fluoro-2-methylphenyl)methylsulfanyl]phenol
CID 113411833
2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene
CID 60626405
4-[(2-bromo-4-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43300126
N-[(2-bromo-4-fluorophenyl)methyl]-2-methylaniline
CID 28585998
N-[(2-bromo-4-fluorophenyl)methyl]-2-methylsulfanylaniline
CID 103610599
1-(4-fluoro-2-methylphenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 114347272
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline
CID 79133644
1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 64661530
5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346132
2-bromo-1-[3-chloro-2-(2-methylphenyl)propyl]-4-fluorobenzene
CID 79419241
1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine
CID 66218498

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-1-[(2-methylphenyl)sulfanylmethyl]benzene?
The IUPAC name of 2-bromo-4-fluoro-1-[(2-methylphenyl)sulfanylmethyl]benzene (CID 55191860) is 2-bromo-4-fluoro-1-[(2-methylphenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 2-bromo-4-fluoro-1-[(2-methylphenyl)sulfanylmethyl]benzene?
The canonical SMILES for 2-bromo-4-fluoro-1-[(2-methylphenyl)sulfanylmethyl]benzene is Cc1ccccc1SCc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-1-[(2-methylphenyl)sulfanylmethyl]benzene?
The InChIKey is XGCRFKIPJQHPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFS/c1-10-4-2-3-5-14(10)17-9-11-6-7-12(16)8-13(11)15/h2-8H,9H2,1H3.
What are the key properties of 2-bromo-4-fluoro-1-[(2-methylphenyl)sulfanylmethyl]benzene?
2-bromo-4-fluoro-1-[(2-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-4-fluoro-1-[(2-methylphenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 55191860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).