4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene

C14H12BrFS — CID 91877705

IUPAC4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene
SMILESCCc1ccc(Sc2ccc(Br)cc2F)cc1
InChIInChI=1S/C14H12BrFS/c1-2-10-3-6-12(7-4-10)17-14-8-5-11(15)9-13(14)16/h3-9H,2H2,1H3
InChIKeyMHXIHXKWAOKMBP-UHFFFAOYSA-N
MW311.22 g/mol
LogP5.30
Rot. Bonds3

About 4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene

4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene (PubChem CID 91877705) has the molecular formula C14H12BrFS and a molecular weight of 311.22 g/mol. Its IUPAC name is 4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene
PubChem CID91877705
Molecular FormulaC14H12BrFS
Molecular Weight311.22 g/mol
Exact Mass309.98
IUPAC Name4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene
SMILESCCc1ccc(Sc2ccc(Br)cc2F)cc1
InChIInChI=1S/C14H12BrFS/c1-2-10-3-6-12(7-4-10)17-14-8-5-11(15)9-13(14)16/h3-9H,2H2,1H3
InChIKeyMHXIHXKWAOKMBP-UHFFFAOYSA-N
XLogP5.30
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 ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-1-(4-ethylphenyl)sulfanyl-2-methylbenzene
CID 91877718
4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene
CID 91877716
5-bromo-2-(4-ethylphenyl)sulfanylphenol
CID 91877717
[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methanamine
CID 43657614
N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 63809916
N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine
CID 63808159
4-bromo-1-[bromo-(4-ethylphenyl)methyl]-2-fluorobenzene
CID 63439911
(1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370337
1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol
CID 63813564
1-[4-(2,4-difluorophenyl)sulfanylphenyl]butan-2-amine
CID 63819664
1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]propan-2-amine
CID 63818502
5-chloro-2-(4-ethylphenyl)sulfanylaniline
CID 91877108

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene?
The IUPAC name of 4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene (CID 91877705) is 4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene is CCc1ccc(Sc2ccc(Br)cc2F)cc1.
What is the InChIKey of 4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene?
The InChIKey is MHXIHXKWAOKMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFS/c1-2-10-3-6-12(7-4-10)17-14-8-5-11(15)9-13(14)16/h3-9H,2H2,1H3.
What are the key properties of 4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene?
4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene has a molecular weight of 311.22 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene is sourced from PubChem (CID 91877705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).