2-(2-bromophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethanol

C13H11BrFNOS — CID 104738041

IUPAC2-(2-bromophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethanol
SMILESOC(CSc1ccccc1Br)c1ccncc1F
InChIInChI=1S/C13H11BrFNOS/c14-10-3-1-2-4-13(10)18-8-12(17)9-5-6-16-7-11(9)15/h1-7,12,17H,8H2
InChIKeyXLUFTOLHUJFMQZ-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.81
Rot. Bonds4

About 2-(2-bromophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethanol

2-(2-bromophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethanol (PubChem CID 104738041) has the molecular formula C13H11BrFNOS and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethanol.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethanol
PubChem CID104738041
Molecular FormulaC13H11BrFNOS
Molecular Weight328.21 g/mol
Exact Mass326.97
IUPAC Name2-(2-bromophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethanol
SMILESOC(CSc1ccccc1Br)c1ccncc1F
InChIInChI=1S/C13H11BrFNOS/c14-10-3-1-2-4-13(10)18-8-12(17)9-5-6-16-7-11(9)15/h1-7,12,17H,8H2
InChIKeyXLUFTOLHUJFMQZ-UHFFFAOYSA-N
XLogP3.81
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethanol?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethanol (CID 104738041) is 2-(2-bromophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethanol.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethanol?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethanol is OC(CSc1ccccc1Br)c1ccncc1F.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethanol?
The InChIKey is XLUFTOLHUJFMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNOS/c14-10-3-1-2-4-13(10)18-8-12(17)9-5-6-16-7-11(9)15/h1-7,12,17H,8H2.
What are the key properties of 2-(2-bromophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethanol?
2-(2-bromophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethanol has a molecular weight of 328.21 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethanol is sourced from PubChem (CID 104738041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).