[(1R,2R)-1-(2-fluorophenyl)-2-nitro-2-propylsulfanylethyl] acetate

C13H16FNO4S — CID 135039944

IUPAC[(1R,2R)-1-(2-fluorophenyl)-2-nitro-2-propylsulfanylethyl] acetate
SMILESCCCS[C@H]([C@H](OC(C)=O)c1ccccc1F)[N+](=O)[O-]
InChIInChI=1S/C13H16FNO4S/c1-3-8-20-13(15(17)18)12(19-9(2)16)10-6-4-5-7-11(10)14/h4-7,12-13H,3,8H2,1-2H3/t12-,13-/m1/s1
InChIKeyPZJUHJLRYWMMEG-CHWSQXEVSA-N
MW301.34 g/mol
LogP3.18
Rot. Bonds7

About [(1R,2R)-1-(2-fluorophenyl)-2-nitro-2-propylsulfanylethyl] acetate

[(1R,2R)-1-(2-fluorophenyl)-2-nitro-2-propylsulfanylethyl] acetate (PubChem CID 135039944) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is [(1R,2R)-1-(2-fluorophenyl)-2-nitro-2-propylsulfanylethyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-1-(2-fluorophenyl)-2-nitro-2-propylsulfanylethyl] acetate
PubChem CID135039944
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name[(1R,2R)-1-(2-fluorophenyl)-2-nitro-2-propylsulfanylethyl] acetate
SMILESCCCS[C@H]([C@H](OC(C)=O)c1ccccc1F)[N+](=O)[O-]
InChIInChI=1S/C13H16FNO4S/c1-3-8-20-13(15(17)18)12(19-9(2)16)10-6-4-5-7-11(10)14/h4-7,12-13H,3,8H2,1-2H3/t12-,13-/m1/s1
InChIKeyPZJUHJLRYWMMEG-CHWSQXEVSA-N
XLogP3.18
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [(1R,2R)-1-(2-fluorophenyl)-2-nitro-2-propylsulfanylethyl] acetate?
The IUPAC name of [(1R,2R)-1-(2-fluorophenyl)-2-nitro-2-propylsulfanylethyl] acetate (CID 135039944) is [(1R,2R)-1-(2-fluorophenyl)-2-nitro-2-propylsulfanylethyl] acetate.
What is the SMILES notation for [(1R,2R)-1-(2-fluorophenyl)-2-nitro-2-propylsulfanylethyl] acetate?
The canonical SMILES for [(1R,2R)-1-(2-fluorophenyl)-2-nitro-2-propylsulfanylethyl] acetate is CCCS[C@H]([C@H](OC(C)=O)c1ccccc1F)[N+](=O)[O-].
What is the InChIKey of [(1R,2R)-1-(2-fluorophenyl)-2-nitro-2-propylsulfanylethyl] acetate?
The InChIKey is PZJUHJLRYWMMEG-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-3-8-20-13(15(17)18)12(19-9(2)16)10-6-4-5-7-11(10)14/h4-7,12-13H,3,8H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of [(1R,2R)-1-(2-fluorophenyl)-2-nitro-2-propylsulfanylethyl] acetate?
[(1R,2R)-1-(2-fluorophenyl)-2-nitro-2-propylsulfanylethyl] acetate has a molecular weight of 301.34 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-(2-fluorophenyl)-2-nitro-2-propylsulfanylethyl] acetate is sourced from PubChem (CID 135039944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).