N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide

C8H12F3NO2S — CID 103769312

IUPACN-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide
SMILESO=C(NCC(O)C(F)(F)F)C1CCSC1
InChIInChI=1S/C8H12F3NO2S/c9-8(10,11)6(13)3-12-7(14)5-1-2-15-4-5/h5-6,13H,1-4H2,(H,12,14)
InChIKeyVSXFTFGNGXLWRE-UHFFFAOYSA-N
MW243.25 g/mol
LogP0.78
Rot. Bonds3

About N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide

N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide (PubChem CID 103769312) has the molecular formula C8H12F3NO2S and a molecular weight of 243.25 g/mol. Its IUPAC name is N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide.

Molecular Properties

Compound NameN-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide
PubChem CID103769312
Molecular FormulaC8H12F3NO2S
Molecular Weight243.25 g/mol
Exact Mass243.05
IUPAC NameN-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide
SMILESO=C(NCC(O)C(F)(F)F)C1CCSC1
InChIInChI=1S/C8H12F3NO2S/c9-8(10,11)6(13)3-12-7(14)5-1-2-15-4-5/h5-6,13H,1-4H2,(H,12,14)
InChIKeyVSXFTFGNGXLWRE-UHFFFAOYSA-N
XLogP0.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide?
The IUPAC name of N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide (CID 103769312) is N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide.
What is the SMILES notation for N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide?
The canonical SMILES for N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide is O=C(NCC(O)C(F)(F)F)C1CCSC1.
What is the InChIKey of N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide?
The InChIKey is VSXFTFGNGXLWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2S/c9-8(10,11)6(13)3-12-7(14)5-1-2-15-4-5/h5-6,13H,1-4H2,(H,12,14).
What are the key properties of N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide?
N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide has a molecular weight of 243.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide is sourced from PubChem (CID 103769312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).