2-(2,2-difluoroethylsulfanyl)-N-(2-oxothiolan-3-yl)acetamide

C8H11F2NO2S2 — CID 154707014

IUPAC2-(2,2-difluoroethylsulfanyl)-N-(2-oxothiolan-3-yl)acetamide
SMILESO=C(CSCC(F)F)NC1CCSC1=O
InChIInChI=1S/C8H11F2NO2S2/c9-6(10)3-14-4-7(12)11-5-1-2-15-8(5)13/h5-6H,1-4H2,(H,11,12)
InChIKeyLZLLKOTZSIMKCE-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.13
Rot. Bonds5

About 2-(2,2-difluoroethylsulfanyl)-N-(2-oxothiolan-3-yl)acetamide

2-(2,2-difluoroethylsulfanyl)-N-(2-oxothiolan-3-yl)acetamide (PubChem CID 154707014) has the molecular formula C8H11F2NO2S2 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(2,2-difluoroethylsulfanyl)-N-(2-oxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(2,2-difluoroethylsulfanyl)-N-(2-oxothiolan-3-yl)acetamide
PubChem CID154707014
Molecular FormulaC8H11F2NO2S2
Molecular Weight255.31 g/mol
Exact Mass255.02
IUPAC Name2-(2,2-difluoroethylsulfanyl)-N-(2-oxothiolan-3-yl)acetamide
SMILESO=C(CSCC(F)F)NC1CCSC1=O
InChIInChI=1S/C8H11F2NO2S2/c9-6(10)3-14-4-7(12)11-5-1-2-15-8(5)13/h5-6H,1-4H2,(H,11,12)
InChIKeyLZLLKOTZSIMKCE-UHFFFAOYSA-N
XLogP1.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylsulfanyl)-N-(2-oxothiolan-3-yl)acetamide?
The IUPAC name of 2-(2,2-difluoroethylsulfanyl)-N-(2-oxothiolan-3-yl)acetamide (CID 154707014) is 2-(2,2-difluoroethylsulfanyl)-N-(2-oxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(2,2-difluoroethylsulfanyl)-N-(2-oxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(2,2-difluoroethylsulfanyl)-N-(2-oxothiolan-3-yl)acetamide is O=C(CSCC(F)F)NC1CCSC1=O.
What is the InChIKey of 2-(2,2-difluoroethylsulfanyl)-N-(2-oxothiolan-3-yl)acetamide?
The InChIKey is LZLLKOTZSIMKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO2S2/c9-6(10)3-14-4-7(12)11-5-1-2-15-8(5)13/h5-6H,1-4H2,(H,11,12).
What are the key properties of 2-(2,2-difluoroethylsulfanyl)-N-(2-oxothiolan-3-yl)acetamide?
2-(2,2-difluoroethylsulfanyl)-N-(2-oxothiolan-3-yl)acetamide has a molecular weight of 255.31 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylsulfanyl)-N-(2-oxothiolan-3-yl)acetamide is sourced from PubChem (CID 154707014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).