(4S)-4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine

C12H16N2O4S — CID 59173149

IUPAC(4S)-4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCS(=O)(=O)c1cccc(OCC[C@H]2COC(N)=N2)c1
InChIInChI=1S/C12H16N2O4S/c1-19(15,16)11-4-2-3-10(7-11)17-6-5-9-8-18-12(13)14-9/h2-4,7,9H,5-6,8H2,1H3,(H2,13,14)/t9-/m0/s1
InChIKeyCMRLZLACBAYFPK-VIFPVBQESA-N
MW284.34 g/mol
LogP0.57
Rot. Bonds5

About (4S)-4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 59173149) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (4S)-4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID59173149
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(4S)-4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCS(=O)(=O)c1cccc(OCC[C@H]2COC(N)=N2)c1
InChIInChI=1S/C12H16N2O4S/c1-19(15,16)11-4-2-3-10(7-11)17-6-5-9-8-18-12(13)14-9/h2-4,7,9H,5-6,8H2,1H3,(H2,13,14)/t9-/m0/s1
InChIKeyCMRLZLACBAYFPK-VIFPVBQESA-N
XLogP0.57
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 59173149) is (4S)-4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine is CS(=O)(=O)c1cccc(OCC[C@H]2COC(N)=N2)c1.
What is the InChIKey of (4S)-4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is CMRLZLACBAYFPK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-19(15,16)11-4-2-3-10(7-11)17-6-5-9-8-18-12(13)14-9/h2-4,7,9H,5-6,8H2,1H3,(H2,13,14)/t9-/m0/s1.
What are the key properties of (4S)-4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 284.34 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 59173149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).