[1,1-dioxo-4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine

C8H14F3NO2S — CID 84802849

IUPAC[1,1-dioxo-4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine
SMILESNCC1CS(=O)(=O)CCC1CC(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)3-6-1-2-15(13,14)5-7(6)4-12/h6-7H,1-5,12H2
InChIKeyHRXRMMGRFRELLD-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.95
Rot. Bonds2

About [1,1-dioxo-4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine

[1,1-dioxo-4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine (PubChem CID 84802849) has the molecular formula C8H14F3NO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is [1,1-dioxo-4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine.

Molecular Properties

Compound Name[1,1-dioxo-4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine
PubChem CID84802849
Molecular FormulaC8H14F3NO2S
Molecular Weight245.27 g/mol
Exact Mass245.07
IUPAC Name[1,1-dioxo-4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine
SMILESNCC1CS(=O)(=O)CCC1CC(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)3-6-1-2-15(13,14)5-7(6)4-12/h6-7H,1-5,12H2
InChIKeyHRXRMMGRFRELLD-UHFFFAOYSA-N
XLogP0.95
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Aminomethyl)-1lambda6-thiane-1,1-dione
CID 60796760
3-Methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine
CID 142791534
3-(2,2,2-Trifluoroethylsulfonylmethyl)piperidine
CID 160563827
3,3,3-Trifluoro-2-(thian-4-yl)propan-1-amine
CID 83821290
(3-Fluoro-1,1-dioxothian-3-yl)methanamine
CID 84022422
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-(3-Fluoro-1,1-dioxothian-4-yl)ethanamine
CID 84773581
2-(4-Fluoro-1,1-dioxothian-3-yl)ethanamine
CID 84773582
(3,3-Difluoro-1,1-dioxothian-4-yl)methanamine
CID 84775226
(4,4-Difluoro-1,1-dioxothian-3-yl)methanamine
CID 84775227

Frequently Asked Questions

What is the IUPAC name of [1,1-dioxo-4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine?
The IUPAC name of [1,1-dioxo-4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine (CID 84802849) is [1,1-dioxo-4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine.
What is the SMILES notation for [1,1-dioxo-4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine?
The canonical SMILES for [1,1-dioxo-4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine is NCC1CS(=O)(=O)CCC1CC(F)(F)F.
What is the InChIKey of [1,1-dioxo-4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine?
The InChIKey is HRXRMMGRFRELLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2S/c9-8(10,11)3-6-1-2-15(13,14)5-7(6)4-12/h6-7H,1-5,12H2.
What are the key properties of [1,1-dioxo-4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine?
[1,1-dioxo-4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine has a molecular weight of 245.27 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dioxo-4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine is sourced from PubChem (CID 84802849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).