1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one

C9H13F3O3S — CID 114976613

IUPAC1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)C1CCCCS1(=O)=O
InChIInChI=1S/C9H13F3O3S/c10-9(11,12)5-4-7(13)8-3-1-2-6-16(8,14)15/h8H,1-6H2
InChIKeyAGZSJDRTBDJIAV-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.87
Rot. Bonds3

About 1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one

1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 114976613) has the molecular formula C9H13F3O3S and a molecular weight of 258.26 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one
PubChem CID114976613
Molecular FormulaC9H13F3O3S
Molecular Weight258.26 g/mol
Exact Mass258.05
IUPAC Name1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)C1CCCCS1(=O)=O
InChIInChI=1S/C9H13F3O3S/c10-9(11,12)5-4-7(13)8-3-1-2-6-16(8,14)15/h8H,1-6H2
InChIKeyAGZSJDRTBDJIAV-UHFFFAOYSA-N
XLogP1.87
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Trifluoromethylsulfonyl)cyclohexan-1-one
CID 12541755
1-(1,4-Dithian-1-ium-1-yl)hexan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547424
1-(1,4-Dithian-1-ium-1-yl)octan-2-one;trifluoromethanesulfonate
CID 18547630
1-(1,4-Dithian-1-ium-1-yl)heptan-2-one;trifluoromethanesulfonate
CID 18547731
1-(1,4-Dithian-1-ium-1-yl)heptan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547759
1-(1,4-Dithian-1-ium-1-yl)heptan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547779
1-(1,4-Dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547789
1-(1,4-Dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547952
4,4,4-Trifluoro-1-(thian-2-yl)butane-1,3-dione
CID 54204503
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;1-(thian-1-ium-1-yl)heptan-2-one
CID 88008745
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;1-(thian-1-ium-1-yl)octan-2-one
CID 88008914
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;1-(thian-1-ium-1-yl)octan-2-one
CID 88008915

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one (CID 114976613) is 1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is AGZSJDRTBDJIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3S/c10-9(11,12)5-4-7(13)8-3-1-2-6-16(8,14)15/h8H,1-6H2.
What are the key properties of 1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one?
1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 258.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 114976613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).