2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

C12H10FNO4S — CID 2877333

IUPAC2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESO=C(O)CSC1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C12H10FNO4S/c13-7-1-3-8(4-2-7)14-10(15)5-9(12(14)18)19-6-11(16)17/h1-4,9H,5-6H2,(H,16,17)
InChIKeySOHXTEILTVONFV-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.28
Rot. Bonds4

About 2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (PubChem CID 2877333) has the molecular formula C12H10FNO4S and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
PubChem CID2877333
Molecular FormulaC12H10FNO4S
Molecular Weight283.28 g/mol
Exact Mass283.03
IUPAC Name2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESO=C(O)CSC1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C12H10FNO4S/c13-7-1-3-8(4-2-7)14-10(15)5-9(12(14)18)19-6-11(16)17/h1-4,9H,5-6H2,(H,16,17)
InChIKeySOHXTEILTVONFV-UHFFFAOYSA-N
XLogP1.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-Dioxo-1-phenylazolidin-3-ylthio)propanoic acid
CID 2732737
N-(4-Fluorophenyl)succinimide
CID 670631
3-[(2-Aminoethyl)thio]-1-(4-fluorophenyl)-2,5-pyrrolidinedione hydrochloride
CID 17369996
3-(4-Fluorophenyl)-2,4-thiazolidinedione
CID 320955
{[1-(3-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]thio}acetic acid
CID 2827720
3-[(2-Hydroxyethyl)thio]-1-phenyl-2,5-pyrrolidinedione
CID 2979343
2-[(2-Anilino-2-oxoethyl)thio]butanedioic acid
CID 4969701
[1-(4-Bromo-phenyl)-2,5-dioxo-pyrrolidin-3-ylsulfanyl]-acetic acid
CID 2827707
2-[3-(4-Fluoroanilino)-3-oxopropyl]sulfanylacetic acid
CID 3237121
1-(4-Fluorophenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 11501062
1-(2-Fluorophenyl)-3,4-bis(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 11523012
{[1-(4-Chlorophenyl)-2,5-dioxopyrrolidin-3-YL]thio}acetic acid
CID 2827715

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (CID 2877333) is 2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is O=C(O)CSC1CC(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The InChIKey is SOHXTEILTVONFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO4S/c13-7-1-3-8(4-2-7)14-10(15)5-9(12(14)18)19-6-11(16)17/h1-4,9H,5-6H2,(H,16,17).
What are the key properties of 2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid has a molecular weight of 283.28 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is sourced from PubChem (CID 2877333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).