[(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene

C12H14F3NO2S — CID 132568471

IUPAC[(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene
SMILESCCCS[C@@](C[N+](=O)[O-])(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c1-2-8-19-11(9-16(17)18,12(13,14)15)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyMOEBTQYKJOTRMM-NSHDSACASA-N
MW293.31 g/mol
LogP3.86
Rot. Bonds6

About [(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene

[(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene (PubChem CID 132568471) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene
PubChem CID132568471
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name[(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene
SMILESCCCS[C@@](C[N+](=O)[O-])(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c1-2-8-19-11(9-16(17)18,12(13,14)15)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyMOEBTQYKJOTRMM-NSHDSACASA-N
XLogP3.86
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.86
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'}

Analyze [(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene (CID 132568471) is [(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene is CCCS[C@@](C[N+](=O)[O-])(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene?
The InChIKey is MOEBTQYKJOTRMM-NSHDSACASA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-2-8-19-11(9-16(17)18,12(13,14)15)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3/t11-/m0/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene?
[(2R)-1,1,1-trifluoro-3-nitro-2-propylsulfanylpropan-2-yl]benzene has a molecular weight of 293.31 g/mol, XLogP of 3.86, 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-propylsulfanylpropan-2-yl]benzene is sourced from PubChem (CID 132568471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).