(1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol

C14H20FNO2S — CID 71050083

IUPAC(1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol
SMILESN[C@H](CF)[C@H](O)c1ccc(C2CCS(=O)CC2)cc1
InChIInChI=1S/C14H20FNO2S/c15-9-13(16)14(17)12-3-1-10(2-4-12)11-5-7-19(18)8-6-11/h1-4,11,13-14,17H,5-9,16H2/t11?,13-,14-,19?/m1/s1
InChIKeyZBSQLAQIHXTINR-MAKZOEPASA-N
MW285.38 g/mol
LogP1.64
Rot. Bonds4

About (1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol

(1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol (PubChem CID 71050083) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is (1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol
PubChem CID71050083
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Name(1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol
SMILESN[C@H](CF)[C@H](O)c1ccc(C2CCS(=O)CC2)cc1
InChIInChI=1S/C14H20FNO2S/c15-9-13(16)14(17)12-3-1-10(2-4-12)11-5-7-19(18)8-6-11/h1-4,11,13-14,17H,5-9,16H2/t11?,13-,14-,19?/m1/s1
InChIKeyZBSQLAQIHXTINR-MAKZOEPASA-N
XLogP1.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine
CID 142457154
(1S,2R)-2-amino-3-fluoro-1-(4-iodophenyl)propan-1-ol
CID 124657692
2-amino-1-(4-ethylphenyl)-3-fluoropropan-1-ol
CID 123193728
(2S)-2-amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69143338
(1R)-2-amino-3-fluoro-1-[4-(methylsulfonimidoyl)phenyl]propan-1-ol
CID 134222109
1-(4-bromophenyl)-2-[methyl-(1-oxothian-4-yl)amino]ethanol
CID 111858398
1-(4-cyclobutylphenyl)-2-phenylethane-1,2-diol
CID 103459446
(1R,2S)-2-amino-3-fluoro-1-[4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]propan-1-ol
CID 71050144
1-(4-cyclopropylphenyl)ethanamine
CID 55211304
2-amino-1-(4-cyclohexylphenyl)ethanol
CID 82114264
2-amino-1-[4-(oxetan-3-yl)phenyl]propan-1-ol
CID 112710041
1-(4-cyclobutylphenyl)-2,2-diethoxyethanol
CID 116505826

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol?
The IUPAC name of (1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol (CID 71050083) is (1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol.
What is the SMILES notation for (1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol?
The canonical SMILES for (1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol is N[C@H](CF)[C@H](O)c1ccc(C2CCS(=O)CC2)cc1.
What is the InChIKey of (1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol?
The InChIKey is ZBSQLAQIHXTINR-MAKZOEPASA-N. The full InChI is InChI=1S/C14H20FNO2S/c15-9-13(16)14(17)12-3-1-10(2-4-12)11-5-7-19(18)8-6-11/h1-4,11,13-14,17H,5-9,16H2/t11?,13-,14-,19?/m1/s1.
What are the key properties of (1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol?
(1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol has a molecular weight of 285.38 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol is sourced from PubChem (CID 71050083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).