1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol

C14H12BrFOS — CID 63813564

IUPAC1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol
SMILESCC(O)c1ccc(Sc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C14H12BrFOS/c1-9(17)10-2-7-14(13(16)8-10)18-12-5-3-11(15)4-6-12/h2-9,17H,1H3
InChIKeyFILIRIPHWBCDJH-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.79
Rot. Bonds3

About 1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol

1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol (PubChem CID 63813564) has the molecular formula C14H12BrFOS and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol
PubChem CID63813564
Molecular FormulaC14H12BrFOS
Molecular Weight327.22 g/mol
Exact Mass325.98
IUPAC Name1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol
SMILESCC(O)c1ccc(Sc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C14H12BrFOS/c1-9(17)10-2-7-14(13(16)8-10)18-12-5-3-11(15)4-6-12/h2-9,17H,1H3
InChIKeyFILIRIPHWBCDJH-UHFFFAOYSA-N
XLogP4.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol?
The IUPAC name of 1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol (CID 63813564) is 1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol is CC(O)c1ccc(Sc2ccc(Br)cc2)c(F)c1.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol?
The InChIKey is FILIRIPHWBCDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFOS/c1-9(17)10-2-7-14(13(16)8-10)18-12-5-3-11(15)4-6-12/h2-9,17H,1H3.
What are the key properties of 1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol?
1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol has a molecular weight of 327.22 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanol is sourced from PubChem (CID 63813564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).