4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine

C5H9F2NO2S — CID 105441489

IUPAC4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(N)CS(=O)(=O)CC1(F)F
InChIInChI=1S/C5H9F2NO2S/c1-4(8)2-11(9,10)3-5(4,6)7/h2-3,8H2,1H3
InChIKeyZKJKZCALMBPSNL-UHFFFAOYSA-N
MW185.19 g/mol
LogP-0.23
Rot. Bonds

About 4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine

4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 105441489) has the molecular formula C5H9F2NO2S and a molecular weight of 185.19 g/mol. Its IUPAC name is 4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID105441489
Molecular FormulaC5H9F2NO2S
Molecular Weight185.19 g/mol
Exact Mass185.03
IUPAC Name4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(N)CS(=O)(=O)CC1(F)F
InChIInChI=1S/C5H9F2NO2S/c1-4(8)2-11(9,10)3-5(4,6)7/h2-3,8H2,1H3
InChIKeyZKJKZCALMBPSNL-UHFFFAOYSA-N
XLogP-0.23
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Amino-3-methyl-1lambda6-thiolane-1,1-dione hydrochloride
CID 24251284
3-Thiophenamine, tetrahydro-3-methyl-, 1,1-dioxide
CID 2772116
(3-Methyl-1,1-dioxothiolan-3-yl)azanium;chloride
CID 21177652
Hydron;3-methyl-1,1-dioxothiolan-3-amine;chloride
CID 134523058
1,1-Dioxo-3-(trifluoromethyl)thiolan-3-amine
CID 63896621
N-methyl-1,1-dioxo-3-(trifluoromethyl)thiolan-3-amine
CID 66206574
3-(difluoromethyl)-N-methyl-1,1-dioxothiolan-3-amine
CID 80604198
3-(Difluoromethyl)-1,1-dioxothiolan-3-amine
CID 80604656
2-Methyl-1-(trifluoromethylsulfonyl)propan-2-amine
CID 81188208
1-(2,2-Difluoroethylsulfonyl)-2-methylpropan-2-amine
CID 81188219
1-(2-Fluoroethylsulfonyl)-2-methylpropan-2-amine
CID 81188441
2-Methyl-1-(3,3,3-trifluoropropylsulfinyl)propan-2-amine
CID 81188539

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of 4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine (CID 105441489) is 4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for 4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine is CC1(N)CS(=O)(=O)CC1(F)F.
What is the InChIKey of 4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is ZKJKZCALMBPSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO2S/c1-4(8)2-11(9,10)3-5(4,6)7/h2-3,8H2,1H3.
What are the key properties of 4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine?
4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 185.19 g/mol, XLogP of -0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 105441489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).