1-benzylsulfanyl-3-bromo-5-fluorobenzene

C13H10BrFS — CID 22408604

IUPAC1-benzylsulfanyl-3-bromo-5-fluorobenzene
SMILESFc1cc(Br)cc(SCc2ccccc2)c1
InChIInChI=1S/C13H10BrFS/c14-11-6-12(15)8-13(7-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyBUBAIZRPJQTWDP-UHFFFAOYSA-N
MW297.19 g/mol
LogP4.88
Rot. Bonds3

About 1-benzylsulfanyl-3-bromo-5-fluorobenzene

1-benzylsulfanyl-3-bromo-5-fluorobenzene (PubChem CID 22408604) has the molecular formula C13H10BrFS and a molecular weight of 297.19 g/mol. Its IUPAC name is 1-benzylsulfanyl-3-bromo-5-fluorobenzene.

Molecular Properties

Compound Name1-benzylsulfanyl-3-bromo-5-fluorobenzene
PubChem CID22408604
Molecular FormulaC13H10BrFS
Molecular Weight297.19 g/mol
Exact Mass295.97
IUPAC Name1-benzylsulfanyl-3-bromo-5-fluorobenzene
SMILESFc1cc(Br)cc(SCc2ccccc2)c1
InChIInChI=1S/C13H10BrFS/c14-11-6-12(15)8-13(7-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyBUBAIZRPJQTWDP-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzyl 4-bromophenyl sulfide
CID 4191541
4-Fluorobenzyl phenyl sulfide
CID 2737284
1-Fluoro-4-[(phenylmethyl)thio]benzene
CID 12261863
E-(4-(4-bromostyryl)phenyl)(methyl)sulfane
CID 68853205
(3-Bromophenyl)(phenyl)sulfane
CID 642868
1-fluoro-4-[(E)-2-phenylethenyl]sulfanylbenzene
CID 12261870
1-fluoro-4-[(E)-2-phenylsulfanylethenyl]benzene
CID 42631886
1-fluoro-2-[(E)-2-phenylethenyl]sulfanylbenzene
CID 154722087
1-Bromo-4-(2-fluoro-2-phenylsulfanylethenyl)benzene
CID 134863111
2-Bromobenzyl thioether
CID 12791326
1-Bromo-3-[(3-bromophenyl)methylsulfanylmethyl]benzene
CID 53446858
4-Bromophenyl 4-fluorobenzyl sulfide
CID 4180733

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-3-bromo-5-fluorobenzene?
The IUPAC name of 1-benzylsulfanyl-3-bromo-5-fluorobenzene (CID 22408604) is 1-benzylsulfanyl-3-bromo-5-fluorobenzene.
What is the SMILES notation for 1-benzylsulfanyl-3-bromo-5-fluorobenzene?
The canonical SMILES for 1-benzylsulfanyl-3-bromo-5-fluorobenzene is Fc1cc(Br)cc(SCc2ccccc2)c1.
What is the InChIKey of 1-benzylsulfanyl-3-bromo-5-fluorobenzene?
The InChIKey is BUBAIZRPJQTWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFS/c14-11-6-12(15)8-13(7-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 1-benzylsulfanyl-3-bromo-5-fluorobenzene?
1-benzylsulfanyl-3-bromo-5-fluorobenzene has a molecular weight of 297.19 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-3-bromo-5-fluorobenzene is sourced from PubChem (CID 22408604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).