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

C13H15N3O2S — CID 104911302

IUPAC(5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESOC1CN[C@H](c2nc(CSc3ccccc3)no2)C1
InChIInChI=1S/C13H15N3O2S/c17-9-6-11(14-7-9)13-15-12(16-18-13)8-19-10-4-2-1-3-5-10/h1-5,9,11,14,17H,6-8H2/t9?,11-/m0/s1
InChIKeyBQEKSIVAWVUTJM-UMJHXOGRSA-N
MW277.35 g/mol
LogP1.76
Rot. Bonds4

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

(5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 104911302) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is (5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID104911302
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name(5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESOC1CN[C@H](c2nc(CSc3ccccc3)no2)C1
InChIInChI=1S/C13H15N3O2S/c17-9-6-11(14-7-9)13-15-12(16-18-13)8-19-10-4-2-1-3-5-10/h1-5,9,11,14,17H,6-8H2/t9?,11-/m0/s1
InChIKeyBQEKSIVAWVUTJM-UMJHXOGRSA-N
XLogP1.76
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912338
5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 114351036
(5S)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911372
(3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912402
(3S,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106812849
5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 65142036
(3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911217
(3S,5R)-5-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106812750
5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]piperazin-2-one
CID 107436312
(3R,5S)-5-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911225
5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 86276587
(5S)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 104911082

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 104911302) is (5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is OC1CN[C@H](c2nc(CSc3ccccc3)no2)C1.
What is the InChIKey of (5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is BQEKSIVAWVUTJM-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H15N3O2S/c17-9-6-11(14-7-9)13-15-12(16-18-13)8-19-10-4-2-1-3-5-10/h1-5,9,11,14,17H,6-8H2/t9?,11-/m0/s1.
What are the key properties of (5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 277.35 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 104911302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).