[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylmethylbenzene

C16H14F3NO2S — CID 132568469

IUPAC[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylmethylbenzene
SMILESO=[N+]([O-])C[C@](SCc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H14F3NO2S/c17-16(18,19)15(12-20(21)22,14-9-5-2-6-10-14)23-11-13-7-3-1-4-8-13/h1-10H,11-12H2/t15-/m0/s1
InChIKeyWJGYUBOQEQTFML-HNNXBMFYSA-N
MW341.35 g/mol
LogP4.65
Rot. Bonds6

About [(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylmethylbenzene

[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylmethylbenzene (PubChem CID 132568469) has the molecular formula C16H14F3NO2S and a molecular weight of 341.35 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylmethylbenzene.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylmethylbenzene
PubChem CID132568469
Molecular FormulaC16H14F3NO2S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylmethylbenzene
SMILESO=[N+]([O-])C[C@](SCc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H14F3NO2S/c17-16(18,19)15(12-20(21)22,14-9-5-2-6-10-14)23-11-13-7-3-1-4-8-13/h1-10H,11-12H2/t15-/m0/s1
InChIKeyWJGYUBOQEQTFML-HNNXBMFYSA-N
XLogP4.65
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylmethylbenzene?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylmethylbenzene (CID 132568469) is [(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylmethylbenzene.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylmethylbenzene?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylmethylbenzene is O=[N+]([O-])C[C@](SCc1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylmethylbenzene?
The InChIKey is WJGYUBOQEQTFML-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14F3NO2S/c17-16(18,19)15(12-20(21)22,14-9-5-2-6-10-14)23-11-13-7-3-1-4-8-13/h1-10H,11-12H2/t15-/m0/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylmethylbenzene?
[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylmethylbenzene has a molecular weight of 341.35 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylmethylbenzene is sourced from PubChem (CID 132568469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).