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

C13H9BrClFS — CID 588753

IUPAC2-[(2-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene
SMILESFc1cccc(Cl)c1CSc1ccccc1Br
InChIInChI=1S/C13H9BrClFS/c14-10-4-1-2-7-13(10)17-8-9-11(15)5-3-6-12(9)16/h1-7H,8H2
InChIKeyICTAWTMEJNCXRH-UHFFFAOYSA-N
MW331.64 g/mol
LogP5.53
Rot. Bonds3

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

2-[(2-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene (PubChem CID 588753) has the molecular formula C13H9BrClFS and a molecular weight of 331.64 g/mol. Its IUPAC name is 2-[(2-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene.

Molecular Properties

Compound Name2-[(2-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene
PubChem CID588753
Molecular FormulaC13H9BrClFS
Molecular Weight331.64 g/mol
Exact Mass329.93
IUPAC Name2-[(2-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene
SMILESFc1cccc(Cl)c1CSc1ccccc1Br
InChIInChI=1S/C13H9BrClFS/c14-10-4-1-2-7-13(10)17-8-9-11(15)5-3-6-12(9)16/h1-7H,8H2
InChIKeyICTAWTMEJNCXRH-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
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
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-phenylsulfanyl)-5-fluoro-benzene
CID 68681414
1-Bromo-2-(4-chloro-phenylsulfanyl)-5-fluoro-benzene
CID 68682807
1-Bromo-2-(4-chloro-2-fluoro-phenylsulfanyl)-benzene
CID 68683215
1-Bromo-2-(4-chlorophenylsulfanyl)-5-(trifluoromethyl)benzene
CID 68683413
1-Bromo-2-(4-chloro-phenylsulfanyl)-4-fluoro-benzene
CID 68684905
1-Bromo-2-(2-chloro-4-methyl-phenylsulfanyl)-5-fluoro-benzene
CID 68685357

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene?
The IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene (CID 588753) is 2-[(2-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene.
What is the SMILES notation for 2-[(2-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene?
The canonical SMILES for 2-[(2-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene is Fc1cccc(Cl)c1CSc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene?
The InChIKey is ICTAWTMEJNCXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFS/c14-10-4-1-2-7-13(10)17-8-9-11(15)5-3-6-12(9)16/h1-7H,8H2.
What are the key properties of 2-[(2-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene?
2-[(2-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-[(2-bromophenyl)sulfanylmethyl]-1-chloro-3-fluorobenzene is sourced from PubChem (CID 588753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).