2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid

C11H12FNO4S — CID 70169531

IUPAC2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid
SMILESCC(SC(C[N+](=O)[O-])c1ccccc1F)C(=O)O
InChIInChI=1S/C11H12FNO4S/c1-7(11(14)15)18-10(6-13(16)17)8-4-2-3-5-9(8)12/h2-5,7,10H,6H2,1H3,(H,14,15)
InChIKeyIPAZUNBUDOCBRL-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.35
Rot. Bonds6

About 2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid

2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid (PubChem CID 70169531) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid
PubChem CID70169531
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid
SMILESCC(SC(C[N+](=O)[O-])c1ccccc1F)C(=O)O
InChIInChI=1S/C11H12FNO4S/c1-7(11(14)15)18-10(6-13(16)17)8-4-2-3-5-9(8)12/h2-5,7,10H,6H2,1H3,(H,14,15)
InChIKeyIPAZUNBUDOCBRL-UHFFFAOYSA-N
XLogP2.35
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid
CID 69369138
2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 122399199
methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate
CID 102460568
diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
CID 102106130
2-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 24706071
2-(2-fluorophenyl)-3-methylbutanoic acid
CID 62492426
tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate
CID 174569642
2-(2-fluorophenyl)-3-methylsulfanylpropanoic acid
CID 117244463
S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate
CID 101398030
3-(2-fluorophenyl)butan-2-one
CID 66436572
(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetic acid
CID 26722551
2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid
CID 70167970

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid (CID 70169531) is 2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid is CC(SC(C[N+](=O)[O-])c1ccccc1F)C(=O)O.
What is the InChIKey of 2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid?
The InChIKey is IPAZUNBUDOCBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c1-7(11(14)15)18-10(6-13(16)17)8-4-2-3-5-9(8)12/h2-5,7,10H,6H2,1H3,(H,14,15).
What are the key properties of 2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid?
2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)-2-nitroethyl]sulfanylpropanoic acid is sourced from PubChem (CID 70169531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).