(1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine

C13H12BrFN2S — CID 78992845

IUPAC(1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2ncccc2Br)c(F)c1
InChIInChI=1S/C13H12BrFN2S/c1-8(16)9-4-5-12(11(15)7-9)18-13-10(14)3-2-6-17-13/h2-8H,16H2,1H3/t8-/m0/s1
InChIKeyNCHZPULPUVGBDV-QMMMGPOBSA-N
MW327.22 g/mol
LogP4.15
Rot. Bonds3

About (1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine

(1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine (PubChem CID 78992845) has the molecular formula C13H12BrFN2S and a molecular weight of 327.22 g/mol. Its IUPAC name is (1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine
PubChem CID78992845
Molecular FormulaC13H12BrFN2S
Molecular Weight327.22 g/mol
Exact Mass325.99
IUPAC Name(1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2ncccc2Br)c(F)c1
InChIInChI=1S/C13H12BrFN2S/c1-8(16)9-4-5-12(11(15)7-9)18-13-10(14)3-2-6-17-13/h2-8H,16H2,1H3/t8-/m0/s1
InChIKeyNCHZPULPUVGBDV-QMMMGPOBSA-N
XLogP4.15
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine?
The IUPAC name of (1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine (CID 78992845) is (1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine is C[C@H](N)c1ccc(Sc2ncccc2Br)c(F)c1.
What is the InChIKey of (1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine?
The InChIKey is NCHZPULPUVGBDV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12BrFN2S/c1-8(16)9-4-5-12(11(15)7-9)18-13-10(14)3-2-6-17-13/h2-8H,16H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine?
(1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine has a molecular weight of 327.22 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine is sourced from PubChem (CID 78992845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).