2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid

C11H12FNO4S — CID 105352718

IUPAC2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12FNO4S/c1-2-10(11(14)15)18-6-7-5-8(12)3-4-9(7)13(16)17/h3-5,10H,2,6H2,1H3,(H,14,15)
InChIKeyGEPAEDCOXWYBLB-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.83
Rot. Bonds6

About 2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid

2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid (PubChem CID 105352718) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid
PubChem CID105352718
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12FNO4S/c1-2-10(11(14)15)18-6-7-5-8(12)3-4-9(7)13(16)17/h3-5,10H,2,6H2,1H3,(H,14,15)
InChIKeyGEPAEDCOXWYBLB-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
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

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 105352845
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 105353097
2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid
CID 62739898
2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride
CID 119912726
(5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate
CID 174467122
2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]phenol
CID 62028196
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
2-[(2,3-difluorophenyl)methylsulfanyl]butanoic acid
CID 105353040
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-1-amine
CID 62305224
5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid
CID 104681163
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
2-chloro-3-(5-fluoro-2-nitrophenyl)propanamide
CID 104513275

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid (CID 105352718) is 2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid is CCC(SCc1cc(F)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid?
The InChIKey is GEPAEDCOXWYBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c1-2-10(11(14)15)18-6-7-5-8(12)3-4-9(7)13(16)17/h3-5,10H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid?
2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).