2-[(4-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine

C9H9FN2OS — CID 18696051

IUPAC2-[(4-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine
SMILESNCCSc1noc2cccc(F)c12
InChIInChI=1S/C9H9FN2OS/c10-6-2-1-3-7-8(6)9(12-13-7)14-5-4-11/h1-3H,4-5,11H2
InChIKeyYKNIVXNITSJDFA-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.02
Rot. Bonds3

About 2-[(4-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine

2-[(4-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine (PubChem CID 18696051) has the molecular formula C9H9FN2OS and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-[(4-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(4-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine
PubChem CID18696051
Molecular FormulaC9H9FN2OS
Molecular Weight212.25 g/mol
Exact Mass212.04
IUPAC Name2-[(4-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine
SMILESNCCSc1noc2cccc(F)c12
InChIInChI=1S/C9H9FN2OS/c10-6-2-1-3-7-8(6)9(12-13-7)14-5-4-11/h1-3H,4-5,11H2
InChIKeyYKNIVXNITSJDFA-UHFFFAOYSA-N
XLogP2.02
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of 2-[(4-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine (CID 18696051) is 2-[(4-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for 2-[(4-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for 2-[(4-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine is NCCSc1noc2cccc(F)c12.
What is the InChIKey of 2-[(4-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine?
The InChIKey is YKNIVXNITSJDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2OS/c10-6-2-1-3-7-8(6)9(12-13-7)14-5-4-11/h1-3H,4-5,11H2.
What are the key properties of 2-[(4-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine?
2-[(4-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine has a molecular weight of 212.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 18696051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).