(2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-ol

C7H12F3NO3S — CID 118276755

IUPAC(2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-ol
SMILESO=S1(=O)CCN(C[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C7H12F3NO3S/c8-7(9,10)6(12)5-11-1-3-15(13,14)4-2-11/h6,12H,1-5H2/t6-/m0/s1
InChIKeyUMASUUQQGRGPRL-LURJTMIESA-N
MW247.24 g/mol
LogP-0.36
Rot. Bonds2

About (2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-ol

(2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 118276755) has the molecular formula C7H12F3NO3S and a molecular weight of 247.24 g/mol. Its IUPAC name is (2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID118276755
Molecular FormulaC7H12F3NO3S
Molecular Weight247.24 g/mol
Exact Mass247.05
IUPAC Name(2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-ol
SMILESO=S1(=O)CCN(C[C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C7H12F3NO3S/c8-7(9,10)6(12)5-11-1-3-15(13,14)4-2-11/h6,12H,1-5H2/t6-/m0/s1
InChIKeyUMASUUQQGRGPRL-LURJTMIESA-N
XLogP-0.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-ol (CID 118276755) is (2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-ol is O=S1(=O)CCN(C[C@H](O)C(F)(F)F)CC1.
What is the InChIKey of (2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is UMASUUQQGRGPRL-LURJTMIESA-N. The full InChI is InChI=1S/C7H12F3NO3S/c8-7(9,10)6(12)5-11-1-3-15(13,14)4-2-11/h6,12H,1-5H2/t6-/m0/s1.
What are the key properties of (2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-ol?
(2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 247.24 g/mol, XLogP of -0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 118276755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).