1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-ol

C7H12F3NO2S — CID 63899800

IUPAC1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-ol
SMILESO=S1CCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C7H12F3NO2S/c8-7(9,10)6(12)5-11-1-3-14(13)4-2-11/h6,12H,1-5H2
InChIKeyKLOAJLIZKMZFBX-UHFFFAOYSA-N
MW231.24 g/mol
LogP-0.03
Rot. Bonds2

About 1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-ol

1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-ol (PubChem CID 63899800) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-ol
PubChem CID63899800
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-ol
SMILESO=S1CCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C7H12F3NO2S/c8-7(9,10)6(12)5-11-1-3-14(13)4-2-11/h6,12H,1-5H2
InChIKeyKLOAJLIZKMZFBX-UHFFFAOYSA-N
XLogP-0.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 1484901
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CID 63900613
CID 63900613
CID 64117222
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CID 66376546
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CID 66383389
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CID 79849853
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CID 104709037
CID 104709037
CID 104709046
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CID 105649157
CID 105649157

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-ol (CID 63899800) is 1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-ol is O=S1CCN(CC(O)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-ol?
The InChIKey is KLOAJLIZKMZFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c8-7(9,10)6(12)5-11-1-3-14(13)4-2-11/h6,12H,1-5H2.
What are the key properties of 1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-ol?
1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-ol has a molecular weight of 231.24 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-ol is sourced from PubChem (CID 63899800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).