4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene

C14H12BrFS — CID 63458736

IUPAC4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene
SMILESFc1ccc(CSCc2ccccc2)cc1Br
InChIInChI=1S/C14H12BrFS/c15-13-8-12(6-7-14(13)16)10-17-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyXASOWBOGMFIOMT-UHFFFAOYSA-N
MW311.22 g/mol
LogP5.02
Rot. Bonds4

About 4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene

4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene (PubChem CID 63458736) has the molecular formula C14H12BrFS and a molecular weight of 311.22 g/mol. Its IUPAC name is 4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene.

Molecular Properties

Compound Name4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene
PubChem CID63458736
Molecular FormulaC14H12BrFS
Molecular Weight311.22 g/mol
Exact Mass309.98
IUPAC Name4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene
SMILESFc1ccc(CSCc2ccccc2)cc1Br
InChIInChI=1S/C14H12BrFS/c15-13-8-12(6-7-14(13)16)10-17-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyXASOWBOGMFIOMT-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.22
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-1-fluoro-4-[(2-methylphenyl)methylsulfanylmethyl]benzene
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2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
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2-bromo-1-fluoro-4-[(2-methoxyphenyl)sulfanylmethyl]benzene
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1-(3-bromo-4-fluorophenyl)-N-phenylmethoxymethanamine
CID 64974568
1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene
CID 112736331
2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol
CID 79007506
2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene
CID 63458750
[4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384694
[4-(benzylsulfanylmethyl)-3-fluorophenyl]methanamine
CID 43530216
benzylsulfanylmethylbenzene;1,1'-biphenyl
CID 66703910

Frequently Asked Questions

What is the IUPAC name of 4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene?
The IUPAC name of 4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene (CID 63458736) is 4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene.
What is the SMILES notation for 4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene?
The canonical SMILES for 4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene is Fc1ccc(CSCc2ccccc2)cc1Br.
What is the InChIKey of 4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene?
The InChIKey is XASOWBOGMFIOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFS/c15-13-8-12(6-7-14(13)16)10-17-9-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene?
4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene has a molecular weight of 311.22 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene is sourced from PubChem (CID 63458736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).