3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol

C9H16N2O2S — CID 66114960

IUPAC3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol
SMILESCC(C)c1noc(CSCCCO)n1
InChIInChI=1S/C9H16N2O2S/c1-7(2)9-10-8(13-11-9)6-14-5-3-4-12/h7,12H,3-6H2,1-2H3
InChIKeyILPVFPLNTSOAFO-UHFFFAOYSA-N
MW216.31 g/mol
LogP1.81
Rot. Bonds6

About 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol

3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol (PubChem CID 66114960) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol
PubChem CID66114960
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol
SMILESCC(C)c1noc(CSCCCO)n1
InChIInChI=1S/C9H16N2O2S/c1-7(2)9-10-8(13-11-9)6-14-5-3-4-12/h7,12H,3-6H2,1-2H3
InChIKeyILPVFPLNTSOAFO-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
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-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol
CID 66103555
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol
CID 66113411
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanol
CID 25219499
(2S)-2-amino-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 107773392
5-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pentan-1-ol
CID 107204044
[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanol
CID 113371993
N-(3-hydroxypropyl)-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 110893892
2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 25220842
5-(4,4-dimethylpentyl)-3-propan-2-yl-1,2,4-oxadiazole
CID 129255475
2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol
CID 43502586
N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine
CID 60720301
3-propan-2-yl-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 154890510

Frequently Asked Questions

What is the IUPAC name of 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol?
The IUPAC name of 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol (CID 66114960) is 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol is CC(C)c1noc(CSCCCO)n1.
What is the InChIKey of 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol?
The InChIKey is ILPVFPLNTSOAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-7(2)9-10-8(13-11-9)6-14-5-3-4-12/h7,12H,3-6H2,1-2H3.
What are the key properties of 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol?
3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol has a molecular weight of 216.31 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol is sourced from PubChem (CID 66114960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).