3-(fluoromethyl)-1,1-dioxothian-3-amine

C6H12FNO2S — CID 84768424

IUPAC3-(fluoromethyl)-1,1-dioxothian-3-amine
SMILESNC1(CF)CCCS(=O)(=O)C1
InChIInChI=1S/C6H12FNO2S/c7-4-6(8)2-1-3-11(9,10)5-6/h1-5,8H2
InChIKeyXWUZDYNGAMFNMU-UHFFFAOYSA-N
MW181.23 g/mol
LogP-0.14
Rot. Bonds1

About 3-(fluoromethyl)-1,1-dioxothian-3-amine

3-(fluoromethyl)-1,1-dioxothian-3-amine (PubChem CID 84768424) has the molecular formula C6H12FNO2S and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-(fluoromethyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound Name3-(fluoromethyl)-1,1-dioxothian-3-amine
PubChem CID84768424
Molecular FormulaC6H12FNO2S
Molecular Weight181.23 g/mol
Exact Mass181.06
IUPAC Name3-(fluoromethyl)-1,1-dioxothian-3-amine
SMILESNC1(CF)CCCS(=O)(=O)C1
InChIInChI=1S/C6H12FNO2S/c7-4-6(8)2-1-3-11(9,10)5-6/h1-5,8H2
InChIKeyXWUZDYNGAMFNMU-UHFFFAOYSA-N
XLogP-0.14
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1,1-dioxothian-3-amine?
The IUPAC name of 3-(fluoromethyl)-1,1-dioxothian-3-amine (CID 84768424) is 3-(fluoromethyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for 3-(fluoromethyl)-1,1-dioxothian-3-amine?
The canonical SMILES for 3-(fluoromethyl)-1,1-dioxothian-3-amine is NC1(CF)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(fluoromethyl)-1,1-dioxothian-3-amine?
The InChIKey is XWUZDYNGAMFNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNO2S/c7-4-6(8)2-1-3-11(9,10)5-6/h1-5,8H2.
What are the key properties of 3-(fluoromethyl)-1,1-dioxothian-3-amine?
3-(fluoromethyl)-1,1-dioxothian-3-amine has a molecular weight of 181.23 g/mol, XLogP of -0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 84768424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).