(5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C12H19N3O2S2 — CID 103344512

IUPAC(5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCC1SCC(c2noc([C@@H]3CC(O)CN3)n2)SC1C
InChIInChI=1S/C12H19N3O2S2/c1-6-7(2)19-10(5-18-6)11-14-12(17-15-11)9-3-8(16)4-13-9/h6-10,13,16H,3-5H2,1-2H3/t6?,7?,8?,9-,10?/m0/s1
InChIKeyMRHQIVQXKXMDMX-SPWRCNBUSA-N
MW301.44 g/mol
LogP1.76
Rot. Bonds2

About (5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

(5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 103344512) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is (5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID103344512
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name(5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCC1SCC(c2noc([C@@H]3CC(O)CN3)n2)SC1C
InChIInChI=1S/C12H19N3O2S2/c1-6-7(2)19-10(5-18-6)11-14-12(17-15-11)9-3-8(16)4-13-9/h6-10,13,16H,3-5H2,1-2H3/t6?,7?,8?,9-,10?/m0/s1
InChIKeyMRHQIVQXKXMDMX-SPWRCNBUSA-N
XLogP1.76
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107925124
3-(5,6-dimethyl-1,4-dithian-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 103344345
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 103346919
(3R,5R)-5-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 103594990
(3S,5R)-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 104971499
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 103344483
(3S,5S)-5-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912360
(3S,5S)-5-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912517
(3R,5S)-5-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911324
(5S)-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 104911085
5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 86276587
(3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912421

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 103344512) is (5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is CC1SCC(c2noc([C@@H]3CC(O)CN3)n2)SC1C.
What is the InChIKey of (5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is MRHQIVQXKXMDMX-SPWRCNBUSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-6-7(2)19-10(5-18-6)11-14-12(17-15-11)9-3-8(16)4-13-9/h6-10,13,16H,3-5H2,1-2H3/t6?,7?,8?,9-,10?/m0/s1.
What are the key properties of (5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 301.44 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 103344512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).