6-[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride

C13H18FNO4S — CID 144702361

IUPAC6-[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride
SMILESCC(=O)CSC1CC(=O)N(CCCCCC(=O)F)C1=O
InChIInChI=1S/C13H18FNO4S/c1-9(16)8-20-10-7-12(18)15(13(10)19)6-4-2-3-5-11(14)17/h10H,2-8H2,1H3
InChIKeyRLNHRHFCOFBGSY-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.49
Rot. Bonds9

About 6-[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride

6-[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride (PubChem CID 144702361) has the molecular formula C13H18FNO4S and a molecular weight of 303.36 g/mol. Its IUPAC name is 6-[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride.

Molecular Properties

Compound Name6-[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride
PubChem CID144702361
Molecular FormulaC13H18FNO4S
Molecular Weight303.36 g/mol
Exact Mass303.09
IUPAC Name6-[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride
SMILESCC(=O)CSC1CC(=O)N(CCCCCC(=O)F)C1=O
InChIInChI=1S/C13H18FNO4S/c1-9(16)8-20-10-7-12(18)15(13(10)19)6-4-2-3-5-11(14)17/h10H,2-8H2,1H3
InChIKeyRLNHRHFCOFBGSY-UHFFFAOYSA-N
XLogP1.49
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride?
The IUPAC name of 6-[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride (CID 144702361) is 6-[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride.
What is the SMILES notation for 6-[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride?
The canonical SMILES for 6-[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride is CC(=O)CSC1CC(=O)N(CCCCCC(=O)F)C1=O.
What is the InChIKey of 6-[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride?
The InChIKey is RLNHRHFCOFBGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-9(16)8-20-10-7-12(18)15(13(10)19)6-4-2-3-5-11(14)17/h10H,2-8H2,1H3.
What are the key properties of 6-[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride?
6-[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride has a molecular weight of 303.36 g/mol, XLogP of 1.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride is sourced from PubChem (CID 144702361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).