N-(1,1-dioxothiolan-2-yl)-2,2,2-trifluoroacetamide

C6H8F3NO3S — CID 150291440

IUPACN-(1,1-dioxothiolan-2-yl)-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCCS1(=O)=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3S/c7-6(8,9)5(11)10-4-2-1-3-14(4,12)13/h4H,1-3H2,(H,10,11)
InChIKeyGHRCENLZLPTIHL-UHFFFAOYSA-N
MW231.19 g/mol
LogP0.20
Rot. Bonds1

About N-(1,1-dioxothiolan-2-yl)-2,2,2-trifluoroacetamide

N-(1,1-dioxothiolan-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 150291440) has the molecular formula C6H8F3NO3S and a molecular weight of 231.19 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-2-yl)-2,2,2-trifluoroacetamide
PubChem CID150291440
Molecular FormulaC6H8F3NO3S
Molecular Weight231.19 g/mol
Exact Mass231.02
IUPAC NameN-(1,1-dioxothiolan-2-yl)-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCCS1(=O)=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3S/c7-6(8,9)5(11)10-4-2-1-3-14(4,12)13/h4H,1-3H2,(H,10,11)
InChIKeyGHRCENLZLPTIHL-UHFFFAOYSA-N
XLogP0.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(1,1,2,2,3,3,3-heptafluoropropylthio)acetamide
CID 3547026
N-(1,1-dioxothiolan-3-yl)-2,2,2-trifluoroacetamide
CID 43859554
2,2,2-trifluoro-N-(thiolan-2-yl)acetamide
CID 88837563
2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide
CID 129217708
N-ethyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 142294702
N-(3,3,3-trifluoro-2-methylsulfonylpropyl)acetamide
CID 155154965
ethane;N-(4,4,4-trifluoro-3-methylsulfonylbutyl)acetamide
CID 155701897
2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide
CID 177056967
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide
CID 7177562
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide
CID 11888610
1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide
CID 47042758
N-(1,1-dioxothiolan-3-yl)-3,3,3-trifluoropropanamide
CID 51076767

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1,1-dioxothiolan-2-yl)-2,2,2-trifluoroacetamide (CID 150291440) is N-(1,1-dioxothiolan-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-2-yl)-2,2,2-trifluoroacetamide is O=C(NC1CCCS1(=O)=O)C(F)(F)F.
What is the InChIKey of N-(1,1-dioxothiolan-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is GHRCENLZLPTIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3S/c7-6(8,9)5(11)10-4-2-1-3-14(4,12)13/h4H,1-3H2,(H,10,11).
What are the key properties of N-(1,1-dioxothiolan-2-yl)-2,2,2-trifluoroacetamide?
N-(1,1-dioxothiolan-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 231.19 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 150291440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).