N-(1,1-dioxothian-3-yl)-2,2,3,3,3-pentafluoropropanamide

C8H10F5NO3S — CID 114038162

IUPACN-(1,1-dioxothian-3-yl)-2,2,3,3,3-pentafluoropropanamide
SMILESO=C(NC1CCCS(=O)(=O)C1)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H10F5NO3S/c9-7(10,8(11,12)13)6(15)14-5-2-1-3-18(16,17)4-5/h5H,1-4H2,(H,14,15)
InChIKeyPTKNYDPCDXNRKH-UHFFFAOYSA-N
MW295.23 g/mol
LogP0.88
Rot. Bonds2

About N-(1,1-dioxothian-3-yl)-2,2,3,3,3-pentafluoropropanamide

N-(1,1-dioxothian-3-yl)-2,2,3,3,3-pentafluoropropanamide (PubChem CID 114038162) has the molecular formula C8H10F5NO3S and a molecular weight of 295.23 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-2,2,3,3,3-pentafluoropropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-2,2,3,3,3-pentafluoropropanamide
PubChem CID114038162
Molecular FormulaC8H10F5NO3S
Molecular Weight295.23 g/mol
Exact Mass295.03
IUPAC NameN-(1,1-dioxothian-3-yl)-2,2,3,3,3-pentafluoropropanamide
SMILESO=C(NC1CCCS(=O)(=O)C1)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H10F5NO3S/c9-7(10,8(11,12)13)6(15)14-5-2-1-3-18(16,17)4-5/h5H,1-4H2,(H,14,15)
InChIKeyPTKNYDPCDXNRKH-UHFFFAOYSA-N
XLogP0.88
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-2,2,3,3,3-pentafluoropropanamide?
The IUPAC name of N-(1,1-dioxothian-3-yl)-2,2,3,3,3-pentafluoropropanamide (CID 114038162) is N-(1,1-dioxothian-3-yl)-2,2,3,3,3-pentafluoropropanamide.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-2,2,3,3,3-pentafluoropropanamide?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-2,2,3,3,3-pentafluoropropanamide is O=C(NC1CCCS(=O)(=O)C1)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-2,2,3,3,3-pentafluoropropanamide?
The InChIKey is PTKNYDPCDXNRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F5NO3S/c9-7(10,8(11,12)13)6(15)14-5-2-1-3-18(16,17)4-5/h5H,1-4H2,(H,14,15).
What are the key properties of N-(1,1-dioxothian-3-yl)-2,2,3,3,3-pentafluoropropanamide?
N-(1,1-dioxothian-3-yl)-2,2,3,3,3-pentafluoropropanamide has a molecular weight of 295.23 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-2,2,3,3,3-pentafluoropropanamide is sourced from PubChem (CID 114038162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).