4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol

C12H15N3O2S — CID 136775553

IUPAC4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol
SMILESCSCC[C@@H](N)c1nc(-c2ccc(O)cc2)no1
InChIInChI=1S/C12H15N3O2S/c1-18-7-6-10(13)12-14-11(15-17-12)8-2-4-9(16)5-3-8/h2-5,10,16H,6-7,13H2,1H3/t10-/m1/s1
InChIKeyIUPWTKDKGOAGQC-SNVBAGLBSA-N
MW265.34 g/mol
LogP2.20
Rot. Bonds5

About 4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol

4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol (PubChem CID 136775553) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol
PubChem CID136775553
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol
SMILESCSCC[C@@H](N)c1nc(-c2ccc(O)cc2)no1
InChIInChI=1S/C12H15N3O2S/c1-18-7-6-10(13)12-14-11(15-17-12)8-2-4-9(16)5-3-8/h2-5,10,16H,6-7,13H2,1H3/t10-/m1/s1
InChIKeyIUPWTKDKGOAGQC-SNVBAGLBSA-N
XLogP2.20
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43103233
(1R)-1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106847546
4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136809961
4-[5-(1-amino-3-methylsulfanylpropyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810022
3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43525364
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909386
4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol
CID 136775541
1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43150823
(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93093235
(1R)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93025437
(1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909683
(1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565672

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol?
The IUPAC name of 4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol (CID 136775553) is 4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol.
What is the SMILES notation for 4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol?
The canonical SMILES for 4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol is CSCC[C@@H](N)c1nc(-c2ccc(O)cc2)no1.
What is the InChIKey of 4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol?
The InChIKey is IUPWTKDKGOAGQC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-18-7-6-10(13)12-14-11(15-17-12)8-2-4-9(16)5-3-8/h2-5,10,16H,6-7,13H2,1H3/t10-/m1/s1.
What are the key properties of 4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol?
4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol has a molecular weight of 265.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol is sourced from PubChem (CID 136775553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).