2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol

C9H17N3O2S — CID 65138167

IUPAC2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCC(C)CSCc1noc(C(N)CO)n1
InChIInChI=1S/C9H17N3O2S/c1-6(2)4-15-5-8-11-9(14-12-8)7(10)3-13/h6-7,13H,3-5,10H2,1-2H3
InChIKeyCOUMBGWZIMZJSR-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.95
Rot. Bonds6

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

2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 65138167) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID65138167
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCC(C)CSCc1noc(C(N)CO)n1
InChIInChI=1S/C9H17N3O2S/c1-6(2)4-15-5-8-11-9(14-12-8)7(10)3-13/h6-7,13H,3-5,10H2,1-2H3
InChIKeyCOUMBGWZIMZJSR-UHFFFAOYSA-N
XLogP0.95
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915753
(1R)-1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904166
cyclohexyl-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65138066
(1S)-1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104881157
(1R)-3-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904168
[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65138108
(1S)-3-methyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104880721
5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
CID 78850842
(2R)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 94451312
2-amino-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 79954872
N-ethyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 65137621
2-amino-2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66072589

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of 2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol (CID 65138167) is 2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for 2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for 2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol is CC(C)CSCc1noc(C(N)CO)n1.
What is the InChIKey of 2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is COUMBGWZIMZJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-6(2)4-15-5-8-11-9(14-12-8)7(10)3-13/h6-7,13H,3-5,10H2,1-2H3.
What are the key properties of 2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol?
2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 231.32 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 65138167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).