2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol

C9H16N2O2S — CID 43502586

IUPAC2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol
SMILESCC(C)Cc1nc(CSCCO)no1
InChIInChI=1S/C9H16N2O2S/c1-7(2)5-9-10-8(11-13-9)6-14-4-3-12/h7,12H,3-6H2,1-2H3
InChIKeyLLTCNBKRBVFRCP-UHFFFAOYSA-N
MW216.31 g/mol
LogP1.49
Rot. Bonds6

About 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol

2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol (PubChem CID 43502586) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol
PubChem CID43502586
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol
SMILESCC(C)Cc1nc(CSCCO)no1
InChIInChI=1S/C9H16N2O2S/c1-7(2)5-9-10-8(11-13-9)6-14-4-3-12/h7,12H,3-6H2,1-2H3
InChIKeyLLTCNBKRBVFRCP-UHFFFAOYSA-N
XLogP1.49
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
CID 43249524
3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525367
[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate
CID 77060026
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanol
CID 43502552
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81072564
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine
CID 66229523
3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol
CID 79682009
[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanol
CID 65129843
N-methyl-2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 53211498
5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
CID 65137998
[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65138108
4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43299191

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol?
The IUPAC name of 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol (CID 43502586) is 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol.
What is the SMILES notation for 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol?
The canonical SMILES for 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol is CC(C)Cc1nc(CSCCO)no1.
What is the InChIKey of 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol?
The InChIKey is LLTCNBKRBVFRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-7(2)5-9-10-8(11-13-9)6-14-4-3-12/h7,12H,3-6H2,1-2H3.
What are the key properties of 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol?
2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol has a molecular weight of 216.31 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol is sourced from PubChem (CID 43502586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).