2-(4,4-difluoro-1,1-dioxothian-3-yl)ethanamine

C7H13F2NO2S — CID 84782748

IUPAC2-(4,4-difluoro-1,1-dioxothian-3-yl)ethanamine
SMILESNCCC1CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C7H13F2NO2S/c8-7(9)2-4-13(11,12)5-6(7)1-3-10/h6H,1-5,10H2
InChIKeyJDMXVRNKWNXGEZ-UHFFFAOYSA-N
MW213.25 g/mol
LogP0.41
Rot. Bonds2

About 2-(4,4-difluoro-1,1-dioxothian-3-yl)ethanamine

2-(4,4-difluoro-1,1-dioxothian-3-yl)ethanamine (PubChem CID 84782748) has the molecular formula C7H13F2NO2S and a molecular weight of 213.25 g/mol. Its IUPAC name is 2-(4,4-difluoro-1,1-dioxothian-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4,4-difluoro-1,1-dioxothian-3-yl)ethanamine
PubChem CID84782748
Molecular FormulaC7H13F2NO2S
Molecular Weight213.25 g/mol
Exact Mass213.06
IUPAC Name2-(4,4-difluoro-1,1-dioxothian-3-yl)ethanamine
SMILESNCCC1CS(=O)(=O)CCC1(F)F
InChIInChI=1S/C7H13F2NO2S/c8-7(9)2-4-13(11,12)5-6(7)1-3-10/h6H,1-5,10H2
InChIKeyJDMXVRNKWNXGEZ-UHFFFAOYSA-N
XLogP0.41
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Aminomethyl)-1lambda~6~-thiane-1,1-dione
CID 47000752
3-(Aminomethyl)-1lambda6-thiane-1,1-dione hydrochloride
CID 84669194
3-(Aminomethyl)-1lambda6-thiane-1,1-dione
CID 60796760
3-Methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine
CID 142791534
4,4,4-Trifluoro-3-(3-methylcyclohexyl)sulfonylbutan-1-amine
CID 64697037
3-(Cyclopentylmethylsulfonyl)-4,4,4-trifluorobutan-1-amine
CID 64697882
(3-Fluoro-1,1-dioxothian-3-yl)methanamine
CID 84022422
(4-Fluoro-1,1-dioxothian-4-yl)methanamine
CID 84022423
2-(4-Fluoro-1,1-dioxothian-4-yl)ethanamine
CID 84666245
(3-Fluoro-1,1-dioxothian-4-yl)methanamine
CID 84768421
(4-Fluoro-1,1-dioxothian-3-yl)methanamine
CID 84768422
2-(4,4-Difluorothian-3-yl)ethanamine
CID 84768506

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoro-1,1-dioxothian-3-yl)ethanamine?
The IUPAC name of 2-(4,4-difluoro-1,1-dioxothian-3-yl)ethanamine (CID 84782748) is 2-(4,4-difluoro-1,1-dioxothian-3-yl)ethanamine.
What is the SMILES notation for 2-(4,4-difluoro-1,1-dioxothian-3-yl)ethanamine?
The canonical SMILES for 2-(4,4-difluoro-1,1-dioxothian-3-yl)ethanamine is NCCC1CS(=O)(=O)CCC1(F)F.
What is the InChIKey of 2-(4,4-difluoro-1,1-dioxothian-3-yl)ethanamine?
The InChIKey is JDMXVRNKWNXGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2S/c8-7(9)2-4-13(11,12)5-6(7)1-3-10/h6H,1-5,10H2.
What are the key properties of 2-(4,4-difluoro-1,1-dioxothian-3-yl)ethanamine?
2-(4,4-difluoro-1,1-dioxothian-3-yl)ethanamine has a molecular weight of 213.25 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoro-1,1-dioxothian-3-yl)ethanamine is sourced from PubChem (CID 84782748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).