2-[(4-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene

C13H9BrClFS — CID 588754

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene
SMILESFc1cccc(Cl)c1CSc1ccc(Br)cc1
InChIInChI=1S/C13H9BrClFS/c14-9-4-6-10(7-5-9)17-8-11-12(15)2-1-3-13(11)16/h1-7H,8H2
InChIKeyLACRSDXERPSWKB-UHFFFAOYSA-N
MW331.64 g/mol
LogP5.53
Rot. Bonds3

About 2-[(4-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene

2-[(4-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene (PubChem CID 588754) has the molecular formula C13H9BrClFS and a molecular weight of 331.64 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene
PubChem CID588754
Molecular FormulaC13H9BrClFS
Molecular Weight331.64 g/mol
Exact Mass329.93
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene
SMILESFc1cccc(Cl)c1CSc1ccc(Br)cc1
InChIInChI=1S/C13H9BrClFS/c14-9-4-6-10(7-5-9)17-8-11-12(15)2-1-3-13(11)16/h1-7H,8H2
InChIKeyLACRSDXERPSWKB-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

Analyze 2-[(4-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-bromophenyl)-[(E)-2-chloro-2-phenylethenyl]-tetrafluoro-lambda6-sulfane
CID 90101301
4-Bromophenyl 4-fluorobenzyl sulfide
CID 4180733
1-Bromo-4-[(4-chlorophenyl)methylsulfanyl]benzene
CID 15208983
(2-Chloro-6-fluorobenzyl)(4-chlorophenyl)sulfane
CID 588748
1-Bromo-3-fluoro-4-[(4-chlorophenyl)sulfanylmethyl]benzene
CID 55027253
1-Benzylsulfanyl-3-bromo-2-chloro-5-fluoro-benzene
CID 67155224
1-Bromo-2-(2-chloro-4-methyl-phenylsulfanyl)-5-fluoro-benzene
CID 68685357
1-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-1-enyl]-2,4-difluorobenzene
CID 68802817
(4-bromophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-lambda6-sulfane
CID 90101652
(4-Bromophenyl)-(2-chloro-2-phenylethenyl)-tetrafluoro-lambda6-sulfane
CID 123612049

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene (CID 588754) is 2-[(4-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene is Fc1cccc(Cl)c1CSc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene?
The InChIKey is LACRSDXERPSWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFS/c14-9-4-6-10(7-5-9)17-8-11-12(15)2-1-3-13(11)16/h1-7H,8H2.
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene?
2-[(4-bromophenyl)sulfanylmethyl]-1-chloro-3-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 2-[(4-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene is sourced from PubChem (CID 588754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).