2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid

C10H16F3NO2S — CID 80996750

IUPAC2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCC1CN(CC(C(=O)O)C(F)(F)F)CC(C)S1
InChIInChI=1S/C10H16F3NO2S/c1-6-3-14(4-7(2)17-6)5-8(9(15)16)10(11,12)13/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyQMXADLKBBSPSSZ-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.08
Rot. Bonds3

About 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid

2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80996750) has the molecular formula C10H16F3NO2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80996750
Molecular FormulaC10H16F3NO2S
Molecular Weight271.30 g/mol
Exact Mass271.09
IUPAC Name2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCC1CN(CC(C(=O)O)C(F)(F)F)CC(C)S1
InChIInChI=1S/C10H16F3NO2S/c1-6-3-14(4-7(2)17-6)5-8(9(15)16)10(11,12)13/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyQMXADLKBBSPSSZ-UHFFFAOYSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 80996750) is 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid is CC1CN(CC(C(=O)O)C(F)(F)F)CC(C)S1.
What is the InChIKey of 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is QMXADLKBBSPSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2S/c1-6-3-14(4-7(2)17-6)5-8(9(15)16)10(11,12)13/h6-8H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 271.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80996750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).