(2S,3S)-2,3-dimethyl-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]thiomorpholine-4-carboxamide

C12H21F3N2O2S — CID 99104367

IUPAC(2S,3S)-2,3-dimethyl-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]thiomorpholine-4-carboxamide
SMILESC[C@H](COCC(F)(F)F)NC(=O)N1CCS[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H21F3N2O2S/c1-8(6-19-7-12(13,14)15)16-11(18)17-4-5-20-10(3)9(17)2/h8-10H,4-7H2,1-3H3,(H,16,18)/t8-,9+,10+/m1/s1
InChIKeyIXJHMCNIBJYQEY-UTLUCORTSA-N
MW314.37 g/mol
LogP2.49
Rot. Bonds4

About (2S,3S)-2,3-dimethyl-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]thiomorpholine-4-carboxamide

(2S,3S)-2,3-dimethyl-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]thiomorpholine-4-carboxamide (PubChem CID 99104367) has the molecular formula C12H21F3N2O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is (2S,3S)-2,3-dimethyl-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2,3-dimethyl-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]thiomorpholine-4-carboxamide
PubChem CID99104367
Molecular FormulaC12H21F3N2O2S
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC Name(2S,3S)-2,3-dimethyl-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]thiomorpholine-4-carboxamide
SMILESC[C@H](COCC(F)(F)F)NC(=O)N1CCS[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H21F3N2O2S/c1-8(6-19-7-12(13,14)15)16-11(18)17-4-5-20-10(3)9(17)2/h8-10H,4-7H2,1-3H3,(H,16,18)/t8-,9+,10+/m1/s1
InChIKeyIXJHMCNIBJYQEY-UTLUCORTSA-N
XLogP2.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dimethyl-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]thiomorpholine-4-carboxamide?
The IUPAC name of (2S,3S)-2,3-dimethyl-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]thiomorpholine-4-carboxamide (CID 99104367) is (2S,3S)-2,3-dimethyl-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]thiomorpholine-4-carboxamide.
What is the SMILES notation for (2S,3S)-2,3-dimethyl-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]thiomorpholine-4-carboxamide?
The canonical SMILES for (2S,3S)-2,3-dimethyl-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]thiomorpholine-4-carboxamide is C[C@H](COCC(F)(F)F)NC(=O)N1CCS[C@@H](C)[C@@H]1C.
What is the InChIKey of (2S,3S)-2,3-dimethyl-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]thiomorpholine-4-carboxamide?
The InChIKey is IXJHMCNIBJYQEY-UTLUCORTSA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c1-8(6-19-7-12(13,14)15)16-11(18)17-4-5-20-10(3)9(17)2/h8-10H,4-7H2,1-3H3,(H,16,18)/t8-,9+,10+/m1/s1.
What are the key properties of (2S,3S)-2,3-dimethyl-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]thiomorpholine-4-carboxamide?
(2S,3S)-2,3-dimethyl-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]thiomorpholine-4-carboxamide has a molecular weight of 314.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dimethyl-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 99104367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).