[2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl] thiocyanate

C8H6FN3O3S3 — CID 168716265

IUPAC[2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl] thiocyanate
SMILESN#CSc1cnc(N2CC(S(=O)(=O)F)CC2=O)s1
InChIInChI=1S/C8H6FN3O3S3/c9-18(14,15)5-1-6(13)12(3-5)8-11-2-7(17-8)16-4-10/h2,5H,1,3H2
InChIKeyQRDDWPFURYIDTC-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.12
Rot. Bonds3

About [2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl] thiocyanate

[2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl] thiocyanate (PubChem CID 168716265) has the molecular formula C8H6FN3O3S3 and a molecular weight of 307.35 g/mol. Its IUPAC name is [2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl] thiocyanate.

Molecular Properties

Compound Name[2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl] thiocyanate
PubChem CID168716265
Molecular FormulaC8H6FN3O3S3
Molecular Weight307.35 g/mol
Exact Mass306.96
IUPAC Name[2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl] thiocyanate
SMILESN#CSc1cnc(N2CC(S(=O)(=O)F)CC2=O)s1
InChIInChI=1S/C8H6FN3O3S3/c9-18(14,15)5-1-6(13)12(3-5)8-11-2-7(17-8)16-4-10/h2,5H,1,3H2
InChIKeyQRDDWPFURYIDTC-UHFFFAOYSA-N
XLogP1.12
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl] thiocyanate?
The IUPAC name of [2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl] thiocyanate (CID 168716265) is [2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl] thiocyanate.
What is the SMILES notation for [2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl] thiocyanate?
The canonical SMILES for [2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl] thiocyanate is N#CSc1cnc(N2CC(S(=O)(=O)F)CC2=O)s1.
What is the InChIKey of [2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl] thiocyanate?
The InChIKey is QRDDWPFURYIDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3O3S3/c9-18(14,15)5-1-6(13)12(3-5)8-11-2-7(17-8)16-4-10/h2,5H,1,3H2.
What are the key properties of [2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl] thiocyanate?
[2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl] thiocyanate has a molecular weight of 307.35 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl] thiocyanate is sourced from PubChem (CID 168716265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).