(2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol

C8H15N3O2S — CID 104915753

IUPAC(2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCC(C)SCc1noc([C@@H](N)CO)n1
InChIInChI=1S/C8H15N3O2S/c1-5(2)14-4-7-10-8(13-11-7)6(9)3-12/h5-6,12H,3-4,9H2,1-2H3/t6-/m0/s1
InChIKeyDZWHOCBOKYWPDV-LURJTMIESA-N
MW217.29 g/mol
LogP0.70
Rot. Bonds5

About (2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol

(2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 104915753) has the molecular formula C8H15N3O2S and a molecular weight of 217.29 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID104915753
Molecular FormulaC8H15N3O2S
Molecular Weight217.29 g/mol
Exact Mass217.09
IUPAC Name(2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCC(C)SCc1noc([C@@H](N)CO)n1
InChIInChI=1S/C8H15N3O2S/c1-5(2)14-4-7-10-8(13-11-7)6(9)3-12/h5-6,12H,3-4,9H2,1-2H3/t6-/m0/s1
InChIKeyDZWHOCBOKYWPDV-LURJTMIESA-N
XLogP0.70
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 65138167
(1R)-2-methyl-1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901635
3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539896
2-amino-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 79954872
(2R)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 94451312
2-amino-2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66072589
2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 65141616
(1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104880721
2-amino-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 61385059
(2S)-2-amino-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915658
(1S)-1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104881157
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 65137477

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of (2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol (CID 104915753) is (2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for (2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for (2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol is CC(C)SCc1noc([C@@H](N)CO)n1.
What is the InChIKey of (2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is DZWHOCBOKYWPDV-LURJTMIESA-N. The full InChI is InChI=1S/C8H15N3O2S/c1-5(2)14-4-7-10-8(13-11-7)6(9)3-12/h5-6,12H,3-4,9H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol?
(2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 217.29 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 104915753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).