2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine

C12H22F3NO2S2 — CID 116617577

IUPAC2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCC(C)NCC(CCSC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22F3NO2S2/c1-9(2)16-7-10(3-5-19-12(13,14)15)11-4-6-20(17,18)8-11/h9-11,16H,3-8H2,1-2H3
InChIKeyFOIXZWRXBQHTRG-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.68
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine

2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine (PubChem CID 116617577) has the molecular formula C12H22F3NO2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
PubChem CID116617577
Molecular FormulaC12H22F3NO2S2
Molecular Weight333.44 g/mol
Exact Mass333.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCC(C)NCC(CCSC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22F3NO2S2/c1-9(2)16-7-10(3-5-19-12(13,14)15)11-4-6-20(17,18)8-11/h9-11,16H,3-8H2,1-2H3
InChIKeyFOIXZWRXBQHTRG-UHFFFAOYSA-N
XLogP2.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(3-tert-butylcyclobutyl)-1,1-dioxothiolan-3-amine
CID 164634032
(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
(2R)-2-[2-(3,3,3-trifluoropropanesulfonyl)ethyl]pyrrolidine
CID 123350444
(2R)-2-[2-(4,4,4-trifluorobutanesulfonyl)ethyl]pyrrolidine
CID 123473662
molecular hydrogen;(2R)-2-[2-(3,3,3-trifluoropropylsulfonyl)ethyl]pyrrolidine
CID 144798195
2-Methyl-3-propan-2-ylsulfonyl-4-propyl-6-(trifluoromethyl)piperidine
CID 156508692
3-Butan-2-yl-2-methyl-3-propan-2-ylsulfonyl-6-(trifluoromethyl)piperidine
CID 167269058
1,1-dioxo-N-[3-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 55158734
1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 55160850

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine (CID 116617577) is 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine is CC(C)NCC(CCSC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine?
The InChIKey is FOIXZWRXBQHTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2S2/c1-9(2)16-7-10(3-5-19-12(13,14)15)11-4-6-20(17,18)8-11/h9-11,16H,3-8H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine?
2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine has a molecular weight of 333.44 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine is sourced from PubChem (CID 116617577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).