N-(2,2-difluoroethyl)-1,1-dioxothiolan-3-amine

C6H11F2NO2S — CID 45158531

IUPACN-(2,2-difluoroethyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC(F)F)C1
InChIInChI=1S/C6H11F2NO2S/c7-6(8)3-9-5-1-2-12(10,11)4-5/h5-6,9H,1-4H2
InChIKeyPWTOLNOGDQZQAK-UHFFFAOYSA-N
MW199.22 g/mol
LogP0.03
Rot. Bonds3

About N-(2,2-difluoroethyl)-1,1-dioxothiolan-3-amine

N-(2,2-difluoroethyl)-1,1-dioxothiolan-3-amine (PubChem CID 45158531) has the molecular formula C6H11F2NO2S and a molecular weight of 199.22 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1,1-dioxothiolan-3-amine
PubChem CID45158531
Molecular FormulaC6H11F2NO2S
Molecular Weight199.22 g/mol
Exact Mass199.05
IUPAC NameN-(2,2-difluoroethyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC(F)F)C1
InChIInChI=1S/C6H11F2NO2S/c7-6(8)3-9-5-1-2-12(10,11)4-5/h5-6,9H,1-4H2
InChIKeyPWTOLNOGDQZQAK-UHFFFAOYSA-N
XLogP0.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(2,2-difluoroethyl)-1,1-dioxothiolan-3-amine (CID 45158531) is N-(2,2-difluoroethyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCC(F)F)C1.
What is the InChIKey of N-(2,2-difluoroethyl)-1,1-dioxothiolan-3-amine?
The InChIKey is PWTOLNOGDQZQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO2S/c7-6(8)3-9-5-1-2-12(10,11)4-5/h5-6,9H,1-4H2.
What are the key properties of N-(2,2-difluoroethyl)-1,1-dioxothiolan-3-amine?
N-(2,2-difluoroethyl)-1,1-dioxothiolan-3-amine has a molecular weight of 199.22 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 45158531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).