2,2-difluoro-N-(1-oxothiolan-3-yl)acetamide

C6H9F2NO2S — CID 131101676

IUPAC2,2-difluoro-N-(1-oxothiolan-3-yl)acetamide
SMILESO=C(NC1CCS(=O)C1)C(F)F
InChIInChI=1S/C6H9F2NO2S/c7-5(8)6(10)9-4-1-2-12(11)3-4/h4-5H,1-3H2,(H,9,10)
InChIKeyCSHQVXBSKOAROJ-UHFFFAOYSA-N
MW197.21 g/mol
LogP-0.11
Rot. Bonds2

About 2,2-difluoro-N-(1-oxothiolan-3-yl)acetamide

2,2-difluoro-N-(1-oxothiolan-3-yl)acetamide (PubChem CID 131101676) has the molecular formula C6H9F2NO2S and a molecular weight of 197.21 g/mol. Its IUPAC name is 2,2-difluoro-N-(1-oxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-(1-oxothiolan-3-yl)acetamide
PubChem CID131101676
Molecular FormulaC6H9F2NO2S
Molecular Weight197.21 g/mol
Exact Mass197.03
IUPAC Name2,2-difluoro-N-(1-oxothiolan-3-yl)acetamide
SMILESO=C(NC1CCS(=O)C1)C(F)F
InChIInChI=1S/C6H9F2NO2S/c7-5(8)6(10)9-4-1-2-12(11)3-4/h4-5H,1-3H2,(H,9,10)
InChIKeyCSHQVXBSKOAROJ-UHFFFAOYSA-N
XLogP-0.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-3-methyl-N-(1-oxothiolan-3-yl)butanamide
CID 131065515
1-cyclohexyl-3-(1-oxothiolan-3-yl)urea
CID 71865616
2-methyl-N-(1-oxothiolan-3-yl)prop-2-enamide
CID 155476064
N-cyclopentyl-2,2-difluoroacetamide
CID 103600661
N-(1-oxothiolan-3-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 131203765
2-amino-2-methyl-N-(1-oxothiolan-3-yl)propanamide;hydrochloride
CID 130684165
1-(1-oxothiolan-3-yl)-3-(3,3,3-trifluoropropyl)urea
CID 154735349
(2R)-2-amino-3,3-dimethyl-N-(1-oxothian-4-yl)butanamide
CID 104864652
1-cyclopropyl-3-(1-oxothian-4-yl)urea
CID 104594564
3-[(2,2-difluoroacetyl)amino]cyclopentane-1-carboxylic acid
CID 103513356
N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoroacetamide
CID 130690212
2,2-difluoro-N-[(1S,3R)-3-methylcyclopentyl]acetamide
CID 165385919

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(1-oxothiolan-3-yl)acetamide?
The IUPAC name of 2,2-difluoro-N-(1-oxothiolan-3-yl)acetamide (CID 131101676) is 2,2-difluoro-N-(1-oxothiolan-3-yl)acetamide.
What is the SMILES notation for 2,2-difluoro-N-(1-oxothiolan-3-yl)acetamide?
The canonical SMILES for 2,2-difluoro-N-(1-oxothiolan-3-yl)acetamide is O=C(NC1CCS(=O)C1)C(F)F.
What is the InChIKey of 2,2-difluoro-N-(1-oxothiolan-3-yl)acetamide?
The InChIKey is CSHQVXBSKOAROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2S/c7-5(8)6(10)9-4-1-2-12(11)3-4/h4-5H,1-3H2,(H,9,10).
What are the key properties of 2,2-difluoro-N-(1-oxothiolan-3-yl)acetamide?
2,2-difluoro-N-(1-oxothiolan-3-yl)acetamide has a molecular weight of 197.21 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(1-oxothiolan-3-yl)acetamide is sourced from PubChem (CID 131101676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).