(2R)-2-fluoro-3-[3-methyl-5-(methylsulfanylmethyl)phenoxy]propan-1-amine

C12H18FNOS — CID 118527439

IUPAC(2R)-2-fluoro-3-[3-methyl-5-(methylsulfanylmethyl)phenoxy]propan-1-amine
SMILESCSCc1cc(C)cc(OC[C@H](F)CN)c1
InChIInChI=1S/C12H18FNOS/c1-9-3-10(8-16-2)5-12(4-9)15-7-11(13)6-14/h3-5,11H,6-8,14H2,1-2H3/t11-/m1/s1
InChIKeyYMLOIVBJPDUQIF-LLVKDONJSA-N
MW243.35 g/mol
LogP2.53
Rot. Bonds6

About (2R)-2-fluoro-3-[3-methyl-5-(methylsulfanylmethyl)phenoxy]propan-1-amine

(2R)-2-fluoro-3-[3-methyl-5-(methylsulfanylmethyl)phenoxy]propan-1-amine (PubChem CID 118527439) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is (2R)-2-fluoro-3-[3-methyl-5-(methylsulfanylmethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound Name(2R)-2-fluoro-3-[3-methyl-5-(methylsulfanylmethyl)phenoxy]propan-1-amine
PubChem CID118527439
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name(2R)-2-fluoro-3-[3-methyl-5-(methylsulfanylmethyl)phenoxy]propan-1-amine
SMILESCSCc1cc(C)cc(OC[C@H](F)CN)c1
InChIInChI=1S/C12H18FNOS/c1-9-3-10(8-16-2)5-12(4-9)15-7-11(13)6-14/h3-5,11H,6-8,14H2,1-2H3/t11-/m1/s1
InChIKeyYMLOIVBJPDUQIF-LLVKDONJSA-N
XLogP2.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-fluoro-3-[3-methyl-5-(methylsulfanylmethyl)phenoxy]propan-1-amine?
The IUPAC name of (2R)-2-fluoro-3-[3-methyl-5-(methylsulfanylmethyl)phenoxy]propan-1-amine (CID 118527439) is (2R)-2-fluoro-3-[3-methyl-5-(methylsulfanylmethyl)phenoxy]propan-1-amine.
What is the SMILES notation for (2R)-2-fluoro-3-[3-methyl-5-(methylsulfanylmethyl)phenoxy]propan-1-amine?
The canonical SMILES for (2R)-2-fluoro-3-[3-methyl-5-(methylsulfanylmethyl)phenoxy]propan-1-amine is CSCc1cc(C)cc(OC[C@H](F)CN)c1.
What is the InChIKey of (2R)-2-fluoro-3-[3-methyl-5-(methylsulfanylmethyl)phenoxy]propan-1-amine?
The InChIKey is YMLOIVBJPDUQIF-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-9-3-10(8-16-2)5-12(4-9)15-7-11(13)6-14/h3-5,11H,6-8,14H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-2-fluoro-3-[3-methyl-5-(methylsulfanylmethyl)phenoxy]propan-1-amine?
(2R)-2-fluoro-3-[3-methyl-5-(methylsulfanylmethyl)phenoxy]propan-1-amine has a molecular weight of 243.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-fluoro-3-[3-methyl-5-(methylsulfanylmethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 118527439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).