3-(4-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one

C15H12BrFOS — CID 5005182

IUPAC3-(4-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one
SMILESO=C(CCSc1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H12BrFOS/c16-12-3-7-14(8-4-12)19-10-9-15(18)11-1-5-13(17)6-2-11/h1-8H,9-10H2
InChIKeyWMMBSYMFUKBBHL-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.95
Rot. Bonds5

About 3-(4-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one

3-(4-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one (PubChem CID 5005182) has the molecular formula C15H12BrFOS and a molecular weight of 339.23 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one
PubChem CID5005182
Molecular FormulaC15H12BrFOS
Molecular Weight339.23 g/mol
Exact Mass337.98
IUPAC Name3-(4-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one
SMILESO=C(CCSc1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H12BrFOS/c16-12-3-7-14(8-4-12)19-10-9-15(18)11-1-5-13(17)6-2-11/h1-8H,9-10H2
InChIKeyWMMBSYMFUKBBHL-UHFFFAOYSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one (CID 5005182) is 3-(4-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one is O=C(CCSc1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one?
The InChIKey is WMMBSYMFUKBBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFOS/c16-12-3-7-14(8-4-12)19-10-9-15(18)11-1-5-13(17)6-2-11/h1-8H,9-10H2.
What are the key properties of 3-(4-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one?
3-(4-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one has a molecular weight of 339.23 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 5005182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).