[(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate

C13H13FN4O4S2 — CID 9310006

IUPAC[(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate
SMILESO=C(CSc1nnnn1-c1cccc(F)c1)O[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H13FN4O4S2/c14-9-2-1-3-10(6-9)18-13(15-16-17-18)23-7-12(19)22-11-4-5-24(20,21)8-11/h1-3,6,11H,4-5,7-8H2/t11-/m1/s1
InChIKeyWFQUULLYCHUOPA-LLVKDONJSA-N
MW372.40 g/mol
LogP0.62
Rot. Bonds5

About [(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate

[(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate (PubChem CID 9310006) has the molecular formula C13H13FN4O4S2 and a molecular weight of 372.40 g/mol. Its IUPAC name is [(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Name[(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate
PubChem CID9310006
Molecular FormulaC13H13FN4O4S2
Molecular Weight372.40 g/mol
Exact Mass372.04
IUPAC Name[(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate
SMILESO=C(CSc1nnnn1-c1cccc(F)c1)O[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H13FN4O4S2/c14-9-2-1-3-10(6-9)18-13(15-16-17-18)23-7-12(19)22-11-4-5-24(20,21)8-11/h1-3,6,11H,4-5,7-8H2/t11-/m1/s1
InChIKeyWFQUULLYCHUOPA-LLVKDONJSA-N
XLogP0.62
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-cyclohexyl-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449761
1-(4-bromophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7562864
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17456020
1-(2-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7562916
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 43031744
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 7562872
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7695804
1-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide
CID 36636052
N-(3-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 7562846
1-(4-fluorophenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 35396036
propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 7563027
(2S)-N-cyclopropyl-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7562963

Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate?
The IUPAC name of [(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate (CID 9310006) is [(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for [(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for [(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate is O=C(CSc1nnnn1-c1cccc(F)c1)O[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate?
The InChIKey is WFQUULLYCHUOPA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13FN4O4S2/c14-9-2-1-3-10(6-9)18-13(15-16-17-18)23-7-12(19)22-11-4-5-24(20,21)8-11/h1-3,6,11H,4-5,7-8H2/t11-/m1/s1.
What are the key properties of [(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate?
[(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 372.40 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dioxothiolan-3-yl] 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 9310006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).