[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate

C16H16F3N3OS2 — CID 41014423

IUPAC[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate
SMILESC[C@@H](SC(=S)N1CCCC1)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C16H16F3N3OS2/c1-10(25-15(24)22-7-2-3-8-22)14-20-13(21-23-14)11-5-4-6-12(9-11)16(17,18)19/h4-6,9-10H,2-3,7-8H2,1H3/t10-/m1/s1
InChIKeyHGJLRQOKDREJGM-SNVBAGLBSA-N
MW387.45 g/mol
LogP4.93
Rot. Bonds3

About [(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate

[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate (PubChem CID 41014423) has the molecular formula C16H16F3N3OS2 and a molecular weight of 387.45 g/mol. Its IUPAC name is [(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate
PubChem CID41014423
Molecular FormulaC16H16F3N3OS2
Molecular Weight387.45 g/mol
Exact Mass387.07
IUPAC Name[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate
SMILESC[C@@H](SC(=S)N1CCCC1)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C16H16F3N3OS2/c1-10(25-15(24)22-7-2-3-8-22)14-20-13(21-23-14)11-5-4-6-12(9-11)16(17,18)19/h4-6,9-10H,2-3,7-8H2,1H3/t10-/m1/s1
InChIKeyHGJLRQOKDREJGM-SNVBAGLBSA-N
XLogP4.93
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66264287
N-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 91635714
methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate
CID 71934408
5-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41014241
N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63347563
3-ethyl-5-[1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 60512779
1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55483758
1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 55483683
N,N-di(propan-2-yl)-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propanamide
CID 60512834
5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 134035806
3,5-dimethyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-amine
CID 155957007
5-[1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 17418061

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate (CID 41014423) is [(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate is C[C@@H](SC(=S)N1CCCC1)c1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of [(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate?
The InChIKey is HGJLRQOKDREJGM-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16F3N3OS2/c1-10(25-15(24)22-7-2-3-8-22)14-20-13(21-23-14)11-5-4-6-12(9-11)16(17,18)19/h4-6,9-10H,2-3,7-8H2,1H3/t10-/m1/s1.
What are the key properties of [(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate?
[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate has a molecular weight of 387.45 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 41014423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).