4-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-1-oxothiane-4-carboxylic acid

C17H20FNO4S2 — CID 134374546

IUPAC4-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-1-oxothiane-4-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCC(Sc3ccc(F)cc3)C2)CCS(=O)CC1
InChIInChI=1S/C17H20FNO4S2/c18-12-1-3-13(4-2-12)24-14-5-8-19(11-14)15(20)17(16(21)22)6-9-25(23)10-7-17/h1-4,14H,5-11H2,(H,21,22)
InChIKeyFIFGZXYODVEQTI-UHFFFAOYSA-N
MW385.48 g/mol
LogP2.13
Rot. Bonds4

About 4-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-1-oxothiane-4-carboxylic acid

4-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-1-oxothiane-4-carboxylic acid (PubChem CID 134374546) has the molecular formula C17H20FNO4S2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-1-oxothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-1-oxothiane-4-carboxylic acid
PubChem CID134374546
Molecular FormulaC17H20FNO4S2
Molecular Weight385.48 g/mol
Exact Mass385.08
IUPAC Name4-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-1-oxothiane-4-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCC(Sc3ccc(F)cc3)C2)CCS(=O)CC1
InChIInChI=1S/C17H20FNO4S2/c18-12-1-3-13(4-2-12)24-14-5-8-19(11-14)15(20)17(16(21)22)6-9-25(23)10-7-17/h1-4,14H,5-11H2,(H,21,22)
InChIKeyFIFGZXYODVEQTI-UHFFFAOYSA-N
XLogP2.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-1-oxothiane-4-carboxylic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-1-oxothiane-4-carboxylic acid (CID 134374546) is 4-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-1-oxothiane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-1-oxothiane-4-carboxylic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-1-oxothiane-4-carboxylic acid is O=C(O)C1(C(=O)N2CCC(Sc3ccc(F)cc3)C2)CCS(=O)CC1.
What is the InChIKey of 4-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-1-oxothiane-4-carboxylic acid?
The InChIKey is FIFGZXYODVEQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4S2/c18-12-1-3-13(4-2-12)24-14-5-8-19(11-14)15(20)17(16(21)22)6-9-25(23)10-7-17/h1-4,14H,5-11H2,(H,21,22).
What are the key properties of 4-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-1-oxothiane-4-carboxylic acid?
4-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-1-oxothiane-4-carboxylic acid has a molecular weight of 385.48 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-1-oxothiane-4-carboxylic acid is sourced from PubChem (CID 134374546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).