3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol

C9H14N2O3S — CID 106474072

IUPAC3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
SMILESCSCc1noc(C2COCCC2O)n1
InChIInChI=1S/C9H14N2O3S/c1-15-5-8-10-9(14-11-8)6-4-13-3-2-7(6)12/h6-7,12H,2-5H2,1H3
InChIKeyVDFIMYUDHCSCPU-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.80
Rot. Bonds3

About 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol

3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol (PubChem CID 106474072) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol.

Molecular Properties

Compound Name3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
PubChem CID106474072
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
SMILESCSCc1noc(C2COCCC2O)n1
InChIInChI=1S/C9H14N2O3S/c1-15-5-8-10-9(14-11-8)6-4-13-3-2-7(6)12/h6-7,12H,2-5H2,1H3
InChIKeyVDFIMYUDHCSCPU-UHFFFAOYSA-N
XLogP0.80
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474127
3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474101
3-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474214
3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474109
3-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474173
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)oxan-4-ol
CID 106474029
3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474163
N-methyl-4-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 63351991
2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 65129782
3-[3-(2-methyloxolan-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474174
4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 114392657
3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 107918226

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol?
The IUPAC name of 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol (CID 106474072) is 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol.
What is the SMILES notation for 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol?
The canonical SMILES for 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol is CSCc1noc(C2COCCC2O)n1.
What is the InChIKey of 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol?
The InChIKey is VDFIMYUDHCSCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-15-5-8-10-9(14-11-8)6-4-13-3-2-7(6)12/h6-7,12H,2-5H2,1H3.
What are the key properties of 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol?
3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol has a molecular weight of 230.29 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol is sourced from PubChem (CID 106474072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).