1-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxypyrrolidine-2,5-dione

C6H6F3NO4S — CID 162550338

IUPAC1-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxypyrrolidine-2,5-dione
SMILESC=S(=O)(ON1C(=O)CCC1=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO4S/c1-15(13,6(7,8)9)14-10-4(11)2-3-5(10)12/h1-3H2
InChIKeyLPUWVLPRZKEHCH-UHFFFAOYSA-N
MW245.18 g/mol
LogP0.22
Rot. Bonds2

About 1-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxypyrrolidine-2,5-dione

1-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxypyrrolidine-2,5-dione (PubChem CID 162550338) has the molecular formula C6H6F3NO4S and a molecular weight of 245.18 g/mol. Its IUPAC name is 1-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxypyrrolidine-2,5-dione
PubChem CID162550338
Molecular FormulaC6H6F3NO4S
Molecular Weight245.18 g/mol
Exact Mass245.00
IUPAC Name1-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxypyrrolidine-2,5-dione
SMILESC=S(=O)(ON1C(=O)CCC1=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO4S/c1-15(13,6(7,8)9)14-10-4(11)2-3-5(10)12/h1-3H2
InChIKeyLPUWVLPRZKEHCH-UHFFFAOYSA-N
XLogP0.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxypyrrolidine-2,5-dione?
The IUPAC name of 1-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxypyrrolidine-2,5-dione (CID 162550338) is 1-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxypyrrolidine-2,5-dione.
What is the SMILES notation for 1-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxypyrrolidine-2,5-dione?
The canonical SMILES for 1-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxypyrrolidine-2,5-dione is C=S(=O)(ON1C(=O)CCC1=O)C(F)(F)F.
What is the InChIKey of 1-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxypyrrolidine-2,5-dione?
The InChIKey is LPUWVLPRZKEHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO4S/c1-15(13,6(7,8)9)14-10-4(11)2-3-5(10)12/h1-3H2.
What are the key properties of 1-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxypyrrolidine-2,5-dione?
1-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxypyrrolidine-2,5-dione has a molecular weight of 245.18 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxypyrrolidine-2,5-dione is sourced from PubChem (CID 162550338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).