4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol

C7H13F2NO3S — CID 115773224

IUPAC4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol
SMILESCN(CC(F)F)C1CS(=O)(=O)CC1O
InChIInChI=1S/C7H13F2NO3S/c1-10(2-7(8)9)5-3-14(12,13)4-6(5)11/h5-7,11H,2-4H2,1H3
InChIKeyKFWJTWKYFXKISJ-UHFFFAOYSA-N
MW229.25 g/mol
LogP-0.66
Rot. Bonds3

About 4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol

4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol (PubChem CID 115773224) has the molecular formula C7H13F2NO3S and a molecular weight of 229.25 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol
PubChem CID115773224
Molecular FormulaC7H13F2NO3S
Molecular Weight229.25 g/mol
Exact Mass229.06
IUPAC Name4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol
SMILESCN(CC(F)F)C1CS(=O)(=O)CC1O
InChIInChI=1S/C7H13F2NO3S/c1-10(2-7(8)9)5-3-14(12,13)4-6(5)11/h5-7,11H,2-4H2,1H3
InChIKeyKFWJTWKYFXKISJ-UHFFFAOYSA-N
XLogP-0.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol (CID 115773224) is 4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol is CN(CC(F)F)C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol?
The InChIKey is KFWJTWKYFXKISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO3S/c1-10(2-7(8)9)5-3-14(12,13)4-6(5)11/h5-7,11H,2-4H2,1H3.
What are the key properties of 4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol?
4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol has a molecular weight of 229.25 g/mol, XLogP of -0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 115773224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).