1,1-dioxo-4-(5,5,5-trifluoropentylamino)thiolan-3-ol

C9H16F3NO3S — CID 113323221

IUPAC1,1-dioxo-4-(5,5,5-trifluoropentylamino)thiolan-3-ol
SMILESO=S1(=O)CC(O)C(NCCCCC(F)(F)F)C1
InChIInChI=1S/C9H16F3NO3S/c10-9(11,12)3-1-2-4-13-7-5-17(15,16)6-8(7)14/h7-8,13-14H,1-6H2
InChIKeyVIQNNEDGPLSXPP-UHFFFAOYSA-N
MW275.29 g/mol
LogP0.47
Rot. Bonds5

About 1,1-dioxo-4-(5,5,5-trifluoropentylamino)thiolan-3-ol

1,1-dioxo-4-(5,5,5-trifluoropentylamino)thiolan-3-ol (PubChem CID 113323221) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 1,1-dioxo-4-(5,5,5-trifluoropentylamino)thiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-4-(5,5,5-trifluoropentylamino)thiolan-3-ol
PubChem CID113323221
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name1,1-dioxo-4-(5,5,5-trifluoropentylamino)thiolan-3-ol
SMILESO=S1(=O)CC(O)C(NCCCCC(F)(F)F)C1
InChIInChI=1S/C9H16F3NO3S/c10-9(11,12)3-1-2-4-13-7-5-17(15,16)6-8(7)14/h7-8,13-14H,1-6H2
InChIKeyVIQNNEDGPLSXPP-UHFFFAOYSA-N
XLogP0.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,1-Dioxo-4-(piperidin-4-ylamino)thiolan-3-ol
CID 23605653
2-[4-(4,4,4-Trifluorobutylsulfonyl)butylamino]ethanol
CID 86696835
(2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol
CID 86696837
(2R)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol
CID 86696838
1-[4-(4,4,4-Trifluorobutylsulfonyl)butylamino]propan-2-ol
CID 88547182
(3R,5R)-5-(3-((4,4,4-Trifluorobutyl)sulfonyl)propyl)pyrrolidin-3-ol
CID 117928016
5-[3-(4,4,4-Trifluorobutylsulfonyl)propyl]pyrrolidin-3-ol
CID 123708047
1-[3-(3,3,3-Trifluoropropylsulfonyl)propylamino]butan-2-ol
CID 123736657
1,1-Dioxo-4-(2,2,2-trifluoroethylamino)thiolan-3-ol
CID 60665999
1,1-Dioxo-4-(3,3,3-trifluoropropylamino)thiolan-3-ol
CID 63226280
1,1-Dioxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]thiolan-3-ol
CID 63826816
3-[(1,1-Dioxothiolan-3-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 63899617

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-(5,5,5-trifluoropentylamino)thiolan-3-ol?
The IUPAC name of 1,1-dioxo-4-(5,5,5-trifluoropentylamino)thiolan-3-ol (CID 113323221) is 1,1-dioxo-4-(5,5,5-trifluoropentylamino)thiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-4-(5,5,5-trifluoropentylamino)thiolan-3-ol?
The canonical SMILES for 1,1-dioxo-4-(5,5,5-trifluoropentylamino)thiolan-3-ol is O=S1(=O)CC(O)C(NCCCCC(F)(F)F)C1.
What is the InChIKey of 1,1-dioxo-4-(5,5,5-trifluoropentylamino)thiolan-3-ol?
The InChIKey is VIQNNEDGPLSXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3S/c10-9(11,12)3-1-2-4-13-7-5-17(15,16)6-8(7)14/h7-8,13-14H,1-6H2.
What are the key properties of 1,1-dioxo-4-(5,5,5-trifluoropentylamino)thiolan-3-ol?
1,1-dioxo-4-(5,5,5-trifluoropentylamino)thiolan-3-ol has a molecular weight of 275.29 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-(5,5,5-trifluoropentylamino)thiolan-3-ol is sourced from PubChem (CID 113323221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).