4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol

C12H15N3O4S — CID 104905697

IUPAC4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
SMILESCS(=O)(=O)Cc1noc([C@@H](N)Cc2ccc(O)cc2)n1
InChIInChI=1S/C12H15N3O4S/c1-20(17,18)7-11-14-12(19-15-11)10(13)6-8-2-4-9(16)5-3-8/h2-5,10,16H,6-7,13H2,1H3/t10-/m0/s1
InChIKeyUFMOPEQWSBVNAL-JTQLQIEISA-N
MW297.34 g/mol
LogP0.56
Rot. Bonds5

About 4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol

4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol (PubChem CID 104905697) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
PubChem CID104905697
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
SMILESCS(=O)(=O)Cc1noc([C@@H](N)Cc2ccc(O)cc2)n1
InChIInChI=1S/C12H15N3O4S/c1-20(17,18)7-11-14-12(19-15-11)10(13)6-8-2-4-9(16)5-3-8/h2-5,10,16H,6-7,13H2,1H3/t10-/m0/s1
InChIKeyUFMOPEQWSBVNAL-JTQLQIEISA-N
XLogP0.56
TPSA119.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2R)-2-amino-2-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 104905807
(2R)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 94451312
4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 65129613
1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 62472893
3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352639
4-[[5-(1-aminopropyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 43470380
4-[(2S)-2-amino-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 104905799
4-[[5-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 43104742
4-[(2R)-2-amino-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 104905819
4-[(2R)-2-amino-2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 104905754
[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 63844903
4-[[5-(1-amino-3-methoxypropyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 55076144

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol?
The IUPAC name of 4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol (CID 104905697) is 4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol.
What is the SMILES notation for 4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol?
The canonical SMILES for 4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol is CS(=O)(=O)Cc1noc([C@@H](N)Cc2ccc(O)cc2)n1.
What is the InChIKey of 4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol?
The InChIKey is UFMOPEQWSBVNAL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-20(17,18)7-11-14-12(19-15-11)10(13)6-8-2-4-9(16)5-3-8/h2-5,10,16H,6-7,13H2,1H3/t10-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol?
4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol has a molecular weight of 297.34 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol is sourced from PubChem (CID 104905697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).