S-(2,2,2-trifluoroethyl) (2S,3R)-2-(4-nitrophenyl)-5-oxo-3-phenylpentanethioate

C19H16F3NO4S — CID 24896898

IUPACS-(2,2,2-trifluoroethyl) (2S,3R)-2-(4-nitrophenyl)-5-oxo-3-phenylpentanethioate
SMILESO=CC[C@@H](c1ccccc1)[C@H](C(=O)SCC(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16F3NO4S/c20-19(21,22)12-28-18(25)17(14-6-8-15(9-7-14)23(26)27)16(10-11-24)13-4-2-1-3-5-13/h1-9,11,16-17H,10,12H2/t16-,17+/m0/s1
InChIKeyCVAJPYWSWCRAMX-DLBZAZTESA-N
MW411.40 g/mol
LogP4.87
Rot. Bonds8

About S-(2,2,2-trifluoroethyl) (2S,3R)-2-(4-nitrophenyl)-5-oxo-3-phenylpentanethioate

S-(2,2,2-trifluoroethyl) (2S,3R)-2-(4-nitrophenyl)-5-oxo-3-phenylpentanethioate (PubChem CID 24896898) has the molecular formula C19H16F3NO4S and a molecular weight of 411.40 g/mol. Its IUPAC name is S-(2,2,2-trifluoroethyl) (2S,3R)-2-(4-nitrophenyl)-5-oxo-3-phenylpentanethioate.

Molecular Properties

Compound NameS-(2,2,2-trifluoroethyl) (2S,3R)-2-(4-nitrophenyl)-5-oxo-3-phenylpentanethioate
PubChem CID24896898
Molecular FormulaC19H16F3NO4S
Molecular Weight411.40 g/mol
Exact Mass411.08
IUPAC NameS-(2,2,2-trifluoroethyl) (2S,3R)-2-(4-nitrophenyl)-5-oxo-3-phenylpentanethioate
SMILESO=CC[C@@H](c1ccccc1)[C@H](C(=O)SCC(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16F3NO4S/c20-19(21,22)12-28-18(25)17(14-6-8-15(9-7-14)23(26)27)16(10-11-24)13-4-2-1-3-5-13/h1-9,11,16-17H,10,12H2/t16-,17+/m0/s1
InChIKeyCVAJPYWSWCRAMX-DLBZAZTESA-N
XLogP4.87
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(2,2,2-trifluoroethyl) (2S,3R)-2-(4-nitrophenyl)-5-oxo-3-phenylpentanethioate?
The IUPAC name of S-(2,2,2-trifluoroethyl) (2S,3R)-2-(4-nitrophenyl)-5-oxo-3-phenylpentanethioate (CID 24896898) is S-(2,2,2-trifluoroethyl) (2S,3R)-2-(4-nitrophenyl)-5-oxo-3-phenylpentanethioate.
What is the SMILES notation for S-(2,2,2-trifluoroethyl) (2S,3R)-2-(4-nitrophenyl)-5-oxo-3-phenylpentanethioate?
The canonical SMILES for S-(2,2,2-trifluoroethyl) (2S,3R)-2-(4-nitrophenyl)-5-oxo-3-phenylpentanethioate is O=CC[C@@H](c1ccccc1)[C@H](C(=O)SCC(F)(F)F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of S-(2,2,2-trifluoroethyl) (2S,3R)-2-(4-nitrophenyl)-5-oxo-3-phenylpentanethioate?
The InChIKey is CVAJPYWSWCRAMX-DLBZAZTESA-N. The full InChI is InChI=1S/C19H16F3NO4S/c20-19(21,22)12-28-18(25)17(14-6-8-15(9-7-14)23(26)27)16(10-11-24)13-4-2-1-3-5-13/h1-9,11,16-17H,10,12H2/t16-,17+/m0/s1.
What are the key properties of S-(2,2,2-trifluoroethyl) (2S,3R)-2-(4-nitrophenyl)-5-oxo-3-phenylpentanethioate?
S-(2,2,2-trifluoroethyl) (2S,3R)-2-(4-nitrophenyl)-5-oxo-3-phenylpentanethioate has a molecular weight of 411.40 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,2,2-trifluoroethyl) (2S,3R)-2-(4-nitrophenyl)-5-oxo-3-phenylpentanethioate is sourced from PubChem (CID 24896898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).