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

C9H8FN3O3S3 — CID 168677861

IUPAC[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate
SMILESN#CSc1cnc(N2CC(CS(=O)(=O)F)CC2=O)s1
InChIInChI=1S/C9H8FN3O3S3/c10-19(15,16)4-6-1-7(14)13(3-6)9-12-2-8(18-9)17-5-11/h2,6H,1,3-4H2
InChIKeyZBRKZVBWEBOWSM-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.37
Rot. Bonds4

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

[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate (PubChem CID 168677861) has the molecular formula C9H8FN3O3S3 and a molecular weight of 321.38 g/mol. Its IUPAC name is [2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate.

Molecular Properties

Compound Name[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate
PubChem CID168677861
Molecular FormulaC9H8FN3O3S3
Molecular Weight321.38 g/mol
Exact Mass320.97
IUPAC Name[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate
SMILESN#CSc1cnc(N2CC(CS(=O)(=O)F)CC2=O)s1
InChIInChI=1S/C9H8FN3O3S3/c10-19(15,16)4-6-1-7(14)13(3-6)9-12-2-8(18-9)17-5-11/h2,6H,1,3-4H2
InChIKeyZBRKZVBWEBOWSM-UHFFFAOYSA-N
XLogP1.37
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.37
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-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate?
The IUPAC name of [2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate (CID 168677861) is [2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate.
What is the SMILES notation for [2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate?
The canonical SMILES for [2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate is N#CSc1cnc(N2CC(CS(=O)(=O)F)CC2=O)s1.
What is the InChIKey of [2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate?
The InChIKey is ZBRKZVBWEBOWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3O3S3/c10-19(15,16)4-6-1-7(14)13(3-6)9-12-2-8(18-9)17-5-11/h2,6H,1,3-4H2.
What are the key properties of [2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate?
[2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate has a molecular weight of 321.38 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate is sourced from PubChem (CID 168677861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).