S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate

C11H10F3NO3S — CID 101398030

IUPACS-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate
SMILESCC(=O)S[C@@H](C[N+](=O)[O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C11H10F3NO3S/c1-7(16)19-10(6-15(17)18)8-4-2-3-5-9(8)11(12,13)14/h2-5,10H,6H2,1H3/t10-/m0/s1
InChIKeyUVYJPBLOCFUCQS-JTQLQIEISA-N
MW293.27 g/mol
LogP3.30
Rot. Bonds4

About S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate

S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate (PubChem CID 101398030) has the molecular formula C11H10F3NO3S and a molecular weight of 293.27 g/mol. Its IUPAC name is S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate
PubChem CID101398030
Molecular FormulaC11H10F3NO3S
Molecular Weight293.27 g/mol
Exact Mass293.03
IUPAC NameS-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate
SMILESCC(=O)S[C@@H](C[N+](=O)[O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C11H10F3NO3S/c1-7(16)19-10(6-15(17)18)8-4-2-3-5-9(8)11(12,13)14/h2-5,10H,6H2,1H3/t10-/m0/s1
InChIKeyUVYJPBLOCFUCQS-JTQLQIEISA-N
XLogP3.30
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate?
The IUPAC name of S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate (CID 101398030) is S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate.
What is the SMILES notation for S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate?
The canonical SMILES for S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate is CC(=O)S[C@@H](C[N+](=O)[O-])c1ccccc1C(F)(F)F.
What is the InChIKey of S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate?
The InChIKey is UVYJPBLOCFUCQS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H10F3NO3S/c1-7(16)19-10(6-15(17)18)8-4-2-3-5-9(8)11(12,13)14/h2-5,10H,6H2,1H3/t10-/m0/s1.
What are the key properties of S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate?
S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate has a molecular weight of 293.27 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate is sourced from PubChem (CID 101398030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).