[3-(fluoromethyl)-1,1-dioxothiolan-3-yl]methanamine

C6H12FNO2S — CID 84768420

IUPAC[3-(fluoromethyl)-1,1-dioxothiolan-3-yl]methanamine
SMILESNCC1(CF)CCS(=O)(=O)C1
InChIInChI=1S/C6H12FNO2S/c7-3-6(4-8)1-2-11(9,10)5-6/h1-5,8H2
InChIKeyOHETUPSFJKDVKB-UHFFFAOYSA-N
MW181.23 g/mol
LogP-0.28
Rot. Bonds2

About [3-(fluoromethyl)-1,1-dioxothiolan-3-yl]methanamine

[3-(fluoromethyl)-1,1-dioxothiolan-3-yl]methanamine (PubChem CID 84768420) has the molecular formula C6H12FNO2S and a molecular weight of 181.23 g/mol. Its IUPAC name is [3-(fluoromethyl)-1,1-dioxothiolan-3-yl]methanamine.

Molecular Properties

Compound Name[3-(fluoromethyl)-1,1-dioxothiolan-3-yl]methanamine
PubChem CID84768420
Molecular FormulaC6H12FNO2S
Molecular Weight181.23 g/mol
Exact Mass181.06
IUPAC Name[3-(fluoromethyl)-1,1-dioxothiolan-3-yl]methanamine
SMILESNCC1(CF)CCS(=O)(=O)C1
InChIInChI=1S/C6H12FNO2S/c7-3-6(4-8)1-2-11(9,10)5-6/h1-5,8H2
InChIKeyOHETUPSFJKDVKB-UHFFFAOYSA-N
XLogP-0.28
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Aminomethyl)-1lambda6-thiolane-1,1-dione
CID 2772225
(3-Fluoro-1,1-dioxothiolan-3-yl)methanamine
CID 84765190
(4-Fluoro-1,1-dioxothiolan-3-yl)methanamine
CID 84765192
(4,4-Difluoro-1,1-dioxothiolan-3-yl)methanamine
CID 84769609
[4-(Fluoromethyl)-1,1-dioxothian-4-yl]methanamine
CID 84773584
[3-(1-Fluoroethyl)-1,1-dioxothietan-3-yl]methanamine
CID 105439413
2-(3-Fluoro-1,1-dioxothiolan-3-yl)ethanamine
CID 105439420
(4,4-Difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine
CID 105452020
[3-(2,2-Difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine
CID 105466691
4-Ethylsulfonyl-2-fluoro-2-methylbutan-1-amine
CID 106735927
2-Fluoro-2-methyl-4-methylsulfonylbutan-1-amine
CID 112565037
2-[3-(Fluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine
CID 115020248

Frequently Asked Questions

What is the IUPAC name of [3-(fluoromethyl)-1,1-dioxothiolan-3-yl]methanamine?
The IUPAC name of [3-(fluoromethyl)-1,1-dioxothiolan-3-yl]methanamine (CID 84768420) is [3-(fluoromethyl)-1,1-dioxothiolan-3-yl]methanamine.
What is the SMILES notation for [3-(fluoromethyl)-1,1-dioxothiolan-3-yl]methanamine?
The canonical SMILES for [3-(fluoromethyl)-1,1-dioxothiolan-3-yl]methanamine is NCC1(CF)CCS(=O)(=O)C1.
What is the InChIKey of [3-(fluoromethyl)-1,1-dioxothiolan-3-yl]methanamine?
The InChIKey is OHETUPSFJKDVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNO2S/c7-3-6(4-8)1-2-11(9,10)5-6/h1-5,8H2.
What are the key properties of [3-(fluoromethyl)-1,1-dioxothiolan-3-yl]methanamine?
[3-(fluoromethyl)-1,1-dioxothiolan-3-yl]methanamine has a molecular weight of 181.23 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(fluoromethyl)-1,1-dioxothiolan-3-yl]methanamine is sourced from PubChem (CID 84768420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).