(3S)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol

C13H14N2O3S — CID 99610904

IUPAC(3S)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESCOc1ccc(-c2noc([C@@]3(O)CCSC3)n2)cc1
InChIInChI=1S/C13H14N2O3S/c1-17-10-4-2-9(3-5-10)11-14-12(18-15-11)13(16)6-7-19-8-13/h2-5,16H,6-8H2,1H3/t13-/m1/s1
InChIKeyPGVUNONOGXPOTE-CYBMUJFWSA-N
MW278.33 g/mol
LogP2.07
Rot. Bonds3

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

(3S)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (PubChem CID 99610904) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (3S)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.

Molecular Properties

Compound Name(3S)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
PubChem CID99610904
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(3S)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESCOc1ccc(-c2noc([C@@]3(O)CCSC3)n2)cc1
InChIInChI=1S/C13H14N2O3S/c1-17-10-4-2-9(3-5-10)11-14-12(18-15-11)13(16)6-7-19-8-13/h2-5,16H,6-8H2,1H3/t13-/m1/s1
InChIKeyPGVUNONOGXPOTE-CYBMUJFWSA-N
XLogP2.07
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 91650423
3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)thiolan-3-ol
CID 86803613
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-ol
CID 106950095
3-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 86803617
3-(4-methoxy-2-methylphenyl)thiolan-3-ol
CID 79950374
N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-4-methylbenzamide
CID 53182024
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylcyclohexan-1-amine
CID 61292404
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106743243
3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxylic acid
CID 25249929
methyl 3-[5-(1-hydroxycyclopentyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 91650435
(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66262874
3-cyano-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]benzamide
CID 53181949

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The IUPAC name of (3S)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (CID 99610904) is (3S)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.
What is the SMILES notation for (3S)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The canonical SMILES for (3S)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is COc1ccc(-c2noc([C@@]3(O)CCSC3)n2)cc1.
What is the InChIKey of (3S)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The InChIKey is PGVUNONOGXPOTE-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-17-10-4-2-9(3-5-10)11-14-12(18-15-11)13(16)6-7-19-8-13/h2-5,16H,6-8H2,1H3/t13-/m1/s1.
What are the key properties of (3S)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
(3S)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol has a molecular weight of 278.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is sourced from PubChem (CID 99610904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).