[3-(1,1-difluoroethyl)-1,1-dioxothietan-3-yl]methanamine

C6H11F2NO2S — CID 105452017

IUPAC[3-(1,1-difluoroethyl)-1,1-dioxothietan-3-yl]methanamine
SMILESCC(F)(F)C1(CN)CS(=O)(=O)C1
InChIInChI=1S/C6H11F2NO2S/c1-5(7,8)6(2-9)3-12(10,11)4-6/h2-4,9H2,1H3
InChIKeyIJHKTPMWRCHHMT-UHFFFAOYSA-N
MW199.22 g/mol
LogP0.02
Rot. Bonds2

About [3-(1,1-difluoroethyl)-1,1-dioxothietan-3-yl]methanamine

[3-(1,1-difluoroethyl)-1,1-dioxothietan-3-yl]methanamine (PubChem CID 105452017) has the molecular formula C6H11F2NO2S and a molecular weight of 199.22 g/mol. Its IUPAC name is [3-(1,1-difluoroethyl)-1,1-dioxothietan-3-yl]methanamine.

Molecular Properties

Compound Name[3-(1,1-difluoroethyl)-1,1-dioxothietan-3-yl]methanamine
PubChem CID105452017
Molecular FormulaC6H11F2NO2S
Molecular Weight199.22 g/mol
Exact Mass199.05
IUPAC Name[3-(1,1-difluoroethyl)-1,1-dioxothietan-3-yl]methanamine
SMILESCC(F)(F)C1(CN)CS(=O)(=O)C1
InChIInChI=1S/C6H11F2NO2S/c1-5(7,8)6(2-9)3-12(10,11)4-6/h2-4,9H2,1H3
InChIKeyIJHKTPMWRCHHMT-UHFFFAOYSA-N
XLogP0.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(Fluoromethyl)-1,1-dioxothietan-3-yl]methanamine
CID 105433380
[3-(1-Fluoroethyl)-1,1-dioxothietan-3-yl]methanamine
CID 105439413
[3-(Difluoromethyl)-1,1-dioxothietan-3-yl]methanamine
CID 105441485
2-(1,1-Dioxothietan-3-yl)-2,2-difluoroethanamine
CID 105441490
[3-(2-Fluoropropan-2-yl)-1,1-dioxothietan-3-yl]methanamine
CID 105449126
(4,4-Difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine
CID 105452020
[1,1-Dioxo-3-(trifluoromethyl)thietan-3-yl]methanamine
CID 105454986
(3,3-Difluoro-4-methyl-1,1-dioxothian-4-yl)methanamine
CID 105466693
2-Fluoro-2-methyl-4-methylsulfonylbutan-1-amine
CID 112565037
[3,3-Difluoro-1-(methanesulfonylmethyl)cyclobutyl]methanamine
CID 165634708
1-[2,2-Difluoro-1-(2-methanesulfonylethyl)cyclopropyl]methanamine
CID 165634981
2,2-Difluoro-4-methanesulfonylbutan-1-amine
CID 165764509

Frequently Asked Questions

What is the IUPAC name of [3-(1,1-difluoroethyl)-1,1-dioxothietan-3-yl]methanamine?
The IUPAC name of [3-(1,1-difluoroethyl)-1,1-dioxothietan-3-yl]methanamine (CID 105452017) is [3-(1,1-difluoroethyl)-1,1-dioxothietan-3-yl]methanamine.
What is the SMILES notation for [3-(1,1-difluoroethyl)-1,1-dioxothietan-3-yl]methanamine?
The canonical SMILES for [3-(1,1-difluoroethyl)-1,1-dioxothietan-3-yl]methanamine is CC(F)(F)C1(CN)CS(=O)(=O)C1.
What is the InChIKey of [3-(1,1-difluoroethyl)-1,1-dioxothietan-3-yl]methanamine?
The InChIKey is IJHKTPMWRCHHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO2S/c1-5(7,8)6(2-9)3-12(10,11)4-6/h2-4,9H2,1H3.
What are the key properties of [3-(1,1-difluoroethyl)-1,1-dioxothietan-3-yl]methanamine?
[3-(1,1-difluoroethyl)-1,1-dioxothietan-3-yl]methanamine has a molecular weight of 199.22 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-difluoroethyl)-1,1-dioxothietan-3-yl]methanamine is sourced from PubChem (CID 105452017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).