4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol

C14H16N2O2S — CID 83201686

IUPAC4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESCc1ccc(Cc2noc(C3CSCC3O)n2)cc1
InChIInChI=1S/C14H16N2O2S/c1-9-2-4-10(5-3-9)6-13-15-14(18-16-13)11-7-19-8-12(11)17/h2-5,11-12,17H,6-8H2,1H3
InChIKeyFASASIAXNRFKLW-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.16
Rot. Bonds3

About 4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol

4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol (PubChem CID 83201686) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol.

Molecular Properties

Compound Name4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol
PubChem CID83201686
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESCc1ccc(Cc2noc(C3CSCC3O)n2)cc1
InChIInChI=1S/C14H16N2O2S/c1-9-2-4-10(5-3-9)6-13-15-14(18-16-13)11-7-19-8-12(11)17/h2-5,11-12,17H,6-8H2,1H3
InChIKeyFASASIAXNRFKLW-UHFFFAOYSA-N
XLogP2.16
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200548
4-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201042
N-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66238055
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83191951
4-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83191941
N-ethyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83191950
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201298
4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200622
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63345076
4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 106850005
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83201394
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine
CID 66246266

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The IUPAC name of 4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol (CID 83201686) is 4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol.
What is the SMILES notation for 4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The canonical SMILES for 4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol is Cc1ccc(Cc2noc(C3CSCC3O)n2)cc1.
What is the InChIKey of 4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The InChIKey is FASASIAXNRFKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-2-4-10(5-3-9)6-13-15-14(18-16-13)11-7-19-8-12(11)17/h2-5,11-12,17H,6-8H2,1H3.
What are the key properties of 4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol has a molecular weight of 276.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol is sourced from PubChem (CID 83201686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).