(1S,2R)-3-amino-1-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)propan-2-ol

C16H18FNOS — CID 138490012

IUPAC(1S,2R)-3-amino-1-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)propan-2-ol
SMILESCSc1cccc([C@H](c2ccc(F)cc2)[C@@H](O)CN)c1
InChIInChI=1S/C16H18FNOS/c1-20-14-4-2-3-12(9-14)16(15(19)10-18)11-5-7-13(17)8-6-11/h2-9,15-16,19H,10,18H2,1H3/t15-,16-/m0/s1
InChIKeyOTJOUMQSVYMWOD-HOTGVXAUSA-N
MW291.39 g/mol
LogP3.00
Rot. Bonds5

About (1S,2R)-3-amino-1-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)propan-2-ol

(1S,2R)-3-amino-1-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)propan-2-ol (PubChem CID 138490012) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is (1S,2R)-3-amino-1-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)propan-2-ol.

Molecular Properties

Compound Name(1S,2R)-3-amino-1-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)propan-2-ol
PubChem CID138490012
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name(1S,2R)-3-amino-1-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)propan-2-ol
SMILESCSc1cccc([C@H](c2ccc(F)cc2)[C@@H](O)CN)c1
InChIInChI=1S/C16H18FNOS/c1-20-14-4-2-3-12(9-14)16(15(19)10-18)11-5-7-13(17)8-6-11/h2-9,15-16,19H,10,18H2,1H3/t15-,16-/m0/s1
InChIKeyOTJOUMQSVYMWOD-HOTGVXAUSA-N
XLogP3.00
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-amino-1-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)propan-2-ol?
The IUPAC name of (1S,2R)-3-amino-1-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)propan-2-ol (CID 138490012) is (1S,2R)-3-amino-1-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)propan-2-ol.
What is the SMILES notation for (1S,2R)-3-amino-1-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)propan-2-ol?
The canonical SMILES for (1S,2R)-3-amino-1-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)propan-2-ol is CSc1cccc([C@H](c2ccc(F)cc2)[C@@H](O)CN)c1.
What is the InChIKey of (1S,2R)-3-amino-1-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)propan-2-ol?
The InChIKey is OTJOUMQSVYMWOD-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H18FNOS/c1-20-14-4-2-3-12(9-14)16(15(19)10-18)11-5-7-13(17)8-6-11/h2-9,15-16,19H,10,18H2,1H3/t15-,16-/m0/s1.
What are the key properties of (1S,2R)-3-amino-1-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)propan-2-ol?
(1S,2R)-3-amino-1-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)propan-2-ol has a molecular weight of 291.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-amino-1-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)propan-2-ol is sourced from PubChem (CID 138490012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).