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

C10H18N2O3S — CID 79682009

IUPAC3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol
SMILESCC(C)Cc1noc(CSCC(O)CO)n1
InChIInChI=1S/C10H18N2O3S/c1-7(2)3-9-11-10(15-12-9)6-16-5-8(14)4-13/h7-8,13-14H,3-6H2,1-2H3
InChIKeyCOIQDHSIDGONMD-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.85
Rot. Bonds7

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

3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol (PubChem CID 79682009) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol
PubChem CID79682009
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol
SMILESCC(C)Cc1noc(CSCC(O)CO)n1
InChIInChI=1S/C10H18N2O3S/c1-7(2)3-9-11-10(15-12-9)6-16-5-8(14)4-13/h7-8,13-14H,3-6H2,1-2H3
InChIKeyCOIQDHSIDGONMD-UHFFFAOYSA-N
XLogP0.85
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol with MolForge

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Related Compounds

5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 78838232
2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol
CID 43502586
3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol
CID 79681915
methyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate
CID 78842894
2-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol
CID 66103555
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine
CID 39047747
5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
CID 65137998
[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65138108
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 65137037
2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 65138167
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65141559
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 16781340

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol (CID 79682009) is 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol is CC(C)Cc1noc(CSCC(O)CO)n1.
What is the InChIKey of 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol?
The InChIKey is COIQDHSIDGONMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-7(2)3-9-11-10(15-12-9)6-16-5-8(14)4-13/h7-8,13-14H,3-6H2,1-2H3.
What are the key properties of 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol?
3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol has a molecular weight of 246.33 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79682009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).