(1S)-1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine

C11H11FN2S2 — CID 78938846

IUPAC(1S)-1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
SMILESC[C@H](N)c1cc(F)ccc1Sc1nccs1
InChIInChI=1S/C11H11FN2S2/c1-7(13)9-6-8(12)2-3-10(9)16-11-14-4-5-15-11/h2-7H,13H2,1H3/t7-/m0/s1
InChIKeyYMGLVKMEVPKBBY-ZETCQYMHSA-N
MW254.36 g/mol
LogP3.45
Rot. Bonds3

About (1S)-1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine

(1S)-1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine (PubChem CID 78938846) has the molecular formula C11H11FN2S2 and a molecular weight of 254.36 g/mol. Its IUPAC name is (1S)-1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
PubChem CID78938846
Molecular FormulaC11H11FN2S2
Molecular Weight254.36 g/mol
Exact Mass254.03
IUPAC Name(1S)-1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
SMILESC[C@H](N)c1cc(F)ccc1Sc1nccs1
InChIInChI=1S/C11H11FN2S2/c1-7(13)9-6-8(12)2-3-10(9)16-11-14-4-5-15-11/h2-7H,13H2,1H3/t7-/m0/s1
InChIKeyYMGLVKMEVPKBBY-ZETCQYMHSA-N
XLogP3.45
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine (CID 78938846) is (1S)-1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine is C[C@H](N)c1cc(F)ccc1Sc1nccs1.
What is the InChIKey of (1S)-1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine?
The InChIKey is YMGLVKMEVPKBBY-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11FN2S2/c1-7(13)9-6-8(12)2-3-10(9)16-11-14-4-5-15-11/h2-7H,13H2,1H3/t7-/m0/s1.
What are the key properties of (1S)-1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine?
(1S)-1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine has a molecular weight of 254.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 78938846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).