1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine

C8H14F3NO2S — CID 63923042

IUPAC1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine
SMILESO=S1(=O)CCCC(NCCC(F)(F)F)C1
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)3-4-12-7-2-1-5-15(13,14)6-7/h7,12H,1-6H2
InChIKeyZLELYPXHGTXCCW-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.11
Rot. Bonds3

About 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine

1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine (PubChem CID 63923042) has the molecular formula C8H14F3NO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine
PubChem CID63923042
Molecular FormulaC8H14F3NO2S
Molecular Weight245.27 g/mol
Exact Mass245.07
IUPAC Name1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine
SMILESO=S1(=O)CCCC(NCCC(F)(F)F)C1
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)3-4-12-7-2-1-5-15(13,14)6-7/h7,12H,1-6H2
InChIKeyZLELYPXHGTXCCW-UHFFFAOYSA-N
XLogP1.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Difluoromethanesulfonylpiperidine hydrochloride
CID 154814546
1,1,1,2,2-pentafluoro-N-methyl-5-propylsulfonylpentan-3-amine
CID 21714872
1-Methanidyl-4-(trifluoromethylsulfonyl)piperidin-1-ium
CID 57868235
4-(Trifluoromethylsulfonyl)piperidine
CID 66596407
N-(2-fluoroethyl)-3-(4,4,5,5,5-pentafluoropentylsulfonyl)propan-1-amine
CID 86696821
N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]cyclopropanamine
CID 86696822
3-(4,4,5,5,5-pentafluoropentylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 86696826
N-(2,2-difluoroethyl)-3-(4,4,5,5,5-pentafluoropentylsulfonyl)propan-1-amine
CID 86696827
(R)-2-(2-((4,4,4-Trifluorobutyl)sulfonyl)ethyl)pyrrolidine
CID 117927797
(R)-2-(2-((3,3,3-Trifluoropropyl)sulfonyl)ethyl)pyrrolidine
CID 117927821
(S)-2-(2-((3,3,3-Trifluoropropyl)sulfonyl)ethyl)pyrrolidine
CID 117928046
(S)-2-(2-((4,4,4-Trifluorobutyl)sulfonyl)ethyl)pyrrolidine
CID 117928048

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine?
The IUPAC name of 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine (CID 63923042) is 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine is O=S1(=O)CCCC(NCCC(F)(F)F)C1.
What is the InChIKey of 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine?
The InChIKey is ZLELYPXHGTXCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2S/c9-8(10,11)3-4-12-7-2-1-5-15(13,14)6-7/h7,12H,1-6H2.
What are the key properties of 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine?
1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine has a molecular weight of 245.27 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(3,3,3-trifluoropropyl)thian-3-amine is sourced from PubChem (CID 63923042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).