(3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C8H13N3O2S — CID 104911217

IUPAC(3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCSCc1noc([C@@H]2C[C@@H](O)CN2)n1
InChIInChI=1S/C8H13N3O2S/c1-14-4-7-10-8(13-11-7)6-2-5(12)3-9-6/h5-6,9,12H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyHYNHBSJUGGWZEI-RITPCOANSA-N
MW215.28 g/mol
LogP0.33
Rot. Bonds3

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

(3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 104911217) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is (3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID104911217
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name(3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCSCc1noc([C@@H]2C[C@@H](O)CN2)n1
InChIInChI=1S/C8H13N3O2S/c1-14-4-7-10-8(13-11-7)6-2-5(12)3-9-6/h5-6,9,12H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyHYNHBSJUGGWZEI-RITPCOANSA-N
XLogP0.33
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 86276587
5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 114351002
(3R,5S)-5-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911494
(3R,5R)-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912140
(5S)-5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911379
(5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911302
(3S,5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912338
(3S,5R)-5-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104971482
5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 114351036
(3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912402
(5S)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911372
(3S,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106812849

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 104911217) is (3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is CSCc1noc([C@@H]2C[C@@H](O)CN2)n1.
What is the InChIKey of (3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is HYNHBSJUGGWZEI-RITPCOANSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-14-4-7-10-8(13-11-7)6-2-5(12)3-9-6/h5-6,9,12H,2-4H2,1H3/t5-,6+/m1/s1.
What are the key properties of (3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 215.28 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 104911217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).