[3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioic S-acid

C9H11ClF3NO2S2 — CID 142872882

IUPAC[3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioic S-acid
SMILESO=C(S)SC(CC(Cl)C(F)(F)F)N1CCCC1=O
InChIInChI=1S/C9H11ClF3NO2S2/c10-5(9(11,12)13)4-7(18-8(16)17)14-3-1-2-6(14)15/h5,7H,1-4H2,(H,16,17)
InChIKeyDWLXNTHEZFKPDH-UHFFFAOYSA-N
MW321.77 g/mol
LogP3.28
Rot. Bonds4

About [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioic S-acid

[3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioic S-acid (PubChem CID 142872882) has the molecular formula C9H11ClF3NO2S2 and a molecular weight of 321.77 g/mol. Its IUPAC name is [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioic S-acid.

Molecular Properties

Compound Name[3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioic S-acid
PubChem CID142872882
Molecular FormulaC9H11ClF3NO2S2
Molecular Weight321.77 g/mol
Exact Mass320.99
IUPAC Name[3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioic S-acid
SMILESO=C(S)SC(CC(Cl)C(F)(F)F)N1CCCC1=O
InChIInChI=1S/C9H11ClF3NO2S2/c10-5(9(11,12)13)4-7(18-8(16)17)14-3-1-2-6(14)15/h5,7H,1-4H2,(H,16,17)
InChIKeyDWLXNTHEZFKPDH-UHFFFAOYSA-N
XLogP3.28
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioic S-acid?
The IUPAC name of [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioic S-acid (CID 142872882) is [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioic S-acid.
What is the SMILES notation for [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioic S-acid?
The canonical SMILES for [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioic S-acid is O=C(S)SC(CC(Cl)C(F)(F)F)N1CCCC1=O.
What is the InChIKey of [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioic S-acid?
The InChIKey is DWLXNTHEZFKPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3NO2S2/c10-5(9(11,12)13)4-7(18-8(16)17)14-3-1-2-6(14)15/h5,7H,1-4H2,(H,16,17).
What are the key properties of [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioic S-acid?
[3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioic S-acid has a molecular weight of 321.77 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioic S-acid is sourced from PubChem (CID 142872882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).