[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium

C15H19FN3O3S2+ — CID 9241572

IUPAC[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](Cc1ccc(F)cc1)Cn1nc([C@H]2CCS(=O)(=O)C2)oc1=S
InChIInChI=1S/C15H18FN3O3S2/c1-18(8-11-2-4-13(16)5-3-11)10-19-15(23)22-14(17-19)12-6-7-24(20,21)9-12/h2-5,12H,6-10H2,1H3/p+1/t12-/m0/s1
InChIKeyCOACBPSCDSUAOO-LBPRGKRZSA-O
MW372.47 g/mol
LogP0.92
Rot. Bonds5

About [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium

[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium (PubChem CID 9241572) has the molecular formula C15H19FN3O3S2+ and a molecular weight of 372.47 g/mol. Its IUPAC name is [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
PubChem CID9241572
Molecular FormulaC15H19FN3O3S2+
Molecular Weight372.47 g/mol
Exact Mass372.08
IUPAC Name[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](Cc1ccc(F)cc1)Cn1nc([C@H]2CCS(=O)(=O)C2)oc1=S
InChIInChI=1S/C15H18FN3O3S2/c1-18(8-11-2-4-13(16)5-3-11)10-19-15(23)22-14(17-19)12-6-7-24(20,21)9-12/h2-5,12H,6-10H2,1H3/p+1/t12-/m0/s1
InChIKeyCOACBPSCDSUAOO-LBPRGKRZSA-O
XLogP0.92
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 9239553
5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 31381778
3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9231963
[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 9239363
3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9193466
cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium
CID 9285935
3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9244116
[(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium
CID 9281382
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9251696
1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55681088
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione
CID 9243273
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9242790

Frequently Asked Questions

What is the IUPAC name of [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium?
The IUPAC name of [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium (CID 9241572) is [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium is C[NH+](Cc1ccc(F)cc1)Cn1nc([C@H]2CCS(=O)(=O)C2)oc1=S.
What is the InChIKey of [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium?
The InChIKey is COACBPSCDSUAOO-LBPRGKRZSA-O. The full InChI is InChI=1S/C15H18FN3O3S2/c1-18(8-11-2-4-13(16)5-3-11)10-19-15(23)22-14(17-19)12-6-7-24(20,21)9-12/h2-5,12H,6-10H2,1H3/p+1/t12-/m0/s1.
What are the key properties of [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium?
[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium has a molecular weight of 372.47 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9241572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).