(2S)-1,1,1-trifluoro-3-thiomorpholin-4-ium-4-ylpropan-2-ol

C7H13F3NOS+ — CID 6987123

IUPAC(2S)-1,1,1-trifluoro-3-thiomorpholin-4-ium-4-ylpropan-2-ol
SMILESO[C@@H](C[NH+]1CCSCC1)C(F)(F)F
InChIInChI=1S/C7H12F3NOS/c8-7(9,10)6(12)5-11-1-3-13-4-2-11/h6,12H,1-5H2/p+1/t6-/m0/s1
InChIKeyVULXDDBOUZXLRM-LURJTMIESA-O
MW216.25 g/mol
LogP-0.46
Rot. Bonds2

About (2S)-1,1,1-trifluoro-3-thiomorpholin-4-ium-4-ylpropan-2-ol

(2S)-1,1,1-trifluoro-3-thiomorpholin-4-ium-4-ylpropan-2-ol (PubChem CID 6987123) has the molecular formula C7H13F3NOS+ and a molecular weight of 216.25 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-thiomorpholin-4-ium-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-thiomorpholin-4-ium-4-ylpropan-2-ol
PubChem CID6987123
Molecular FormulaC7H13F3NOS+
Molecular Weight216.25 g/mol
Exact Mass216.07
IUPAC Name(2S)-1,1,1-trifluoro-3-thiomorpholin-4-ium-4-ylpropan-2-ol
SMILESO[C@@H](C[NH+]1CCSCC1)C(F)(F)F
InChIInChI=1S/C7H12F3NOS/c8-7(9,10)6(12)5-11-1-3-13-4-2-11/h6,12H,1-5H2/p+1/t6-/m0/s1
InChIKeyVULXDDBOUZXLRM-LURJTMIESA-O
XLogP-0.46
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-thiomorpholin-4-ium-4-ylpropan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-thiomorpholin-4-ium-4-ylpropan-2-ol (CID 6987123) is (2S)-1,1,1-trifluoro-3-thiomorpholin-4-ium-4-ylpropan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-thiomorpholin-4-ium-4-ylpropan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-thiomorpholin-4-ium-4-ylpropan-2-ol is O[C@@H](C[NH+]1CCSCC1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-thiomorpholin-4-ium-4-ylpropan-2-ol?
The InChIKey is VULXDDBOUZXLRM-LURJTMIESA-O. The full InChI is InChI=1S/C7H12F3NOS/c8-7(9,10)6(12)5-11-1-3-13-4-2-11/h6,12H,1-5H2/p+1/t6-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-thiomorpholin-4-ium-4-ylpropan-2-ol?
(2S)-1,1,1-trifluoro-3-thiomorpholin-4-ium-4-ylpropan-2-ol has a molecular weight of 216.25 g/mol, XLogP of -0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-thiomorpholin-4-ium-4-ylpropan-2-ol is sourced from PubChem (CID 6987123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).