4-bromo-1-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzene

C13H9BrClFS — CID 55027253

IUPAC4-bromo-1-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzene
SMILESFc1cc(Br)ccc1CSc1ccc(Cl)cc1
InChIInChI=1S/C13H9BrClFS/c14-10-2-1-9(13(16)7-10)8-17-12-5-3-11(15)4-6-12/h1-7H,8H2
InChIKeyWGLOFNLJRYOVLO-UHFFFAOYSA-N
MW331.64 g/mol
LogP5.53
Rot. Bonds3

About 4-bromo-1-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzene

4-bromo-1-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzene (PubChem CID 55027253) has the molecular formula C13H9BrClFS and a molecular weight of 331.64 g/mol. Its IUPAC name is 4-bromo-1-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzene
PubChem CID55027253
Molecular FormulaC13H9BrClFS
Molecular Weight331.64 g/mol
Exact Mass329.93
IUPAC Name4-bromo-1-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzene
SMILESFc1cc(Br)ccc1CSc1ccc(Cl)cc1
InChIInChI=1S/C13H9BrClFS/c14-10-2-1-9(13(16)7-10)8-17-12-5-3-11(15)4-6-12/h1-7H,8H2
InChIKeyWGLOFNLJRYOVLO-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.64
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-Bromo-1-([(4-chlorophenyl)sulfonyl]methyl)-2-fluorobenzene
CID 604533
2-(((2-Bromophenyl)sulfanyl)methyl)-1-chloro-3-fluorobenzene
CID 588753
(4-Chlorophenyl)(4-fluorobenzyl)sulfane
CID 4108975
1-Bromo-4-[2-(4-fluorophenyl)sulfanylethyl]benzene
CID 132601964
1-Chloro-4-(2-fluoro-2-phenylethyl)sulfanylbenzene
CID 177851437
1-Chloro-4-[2-fluoro-2-(4-fluorophenyl)ethyl]sulfanylbenzene
CID 177851443
1-Bromo-4-[(4-chlorophenyl)methylsulfanyl]benzene
CID 15208983
(2-Chloro-6-fluorobenzyl)(4-chlorophenyl)sulfane
CID 588748
2-(((4-Bromophenyl)sulfanyl)methyl)-1-chloro-3-fluorobenzene
CID 588754
(4-Chlorophenyl)(2,5-difluorobenzyl)sulfane
CID 16681304
1-Bromo-4-[1-(3-chloro-4-fluorophenyl)sulfinylethyl]-2-methylbenzene
CID 54020587
1-Bromo-4-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 55027866

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzene?
The IUPAC name of 4-bromo-1-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzene (CID 55027253) is 4-bromo-1-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzene is Fc1cc(Br)ccc1CSc1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-1-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzene?
The InChIKey is WGLOFNLJRYOVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFS/c14-10-2-1-9(13(16)7-10)8-17-12-5-3-11(15)4-6-12/h1-7H,8H2.
What are the key properties of 4-bromo-1-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzene?
4-bromo-1-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzene has a molecular weight of 331.64 g/mol, XLogP of 5.53, 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-chlorophenyl)sulfanylmethyl]-2-fluorobenzene is sourced from PubChem (CID 55027253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).