2-[3-(4-amino-2-fluorophenyl)sulfanylazetidin-3-yl]acetic acid

C11H13FN2O2S — CID 107141147

IUPAC2-[3-(4-amino-2-fluorophenyl)sulfanylazetidin-3-yl]acetic acid
SMILESNc1ccc(SC2(CC(=O)O)CNC2)c(F)c1
InChIInChI=1S/C11H13FN2O2S/c12-8-3-7(13)1-2-9(8)17-11(4-10(15)16)5-14-6-11/h1-3,14H,4-6,13H2,(H,15,16)
InChIKeyXBFDYCIODIAOKW-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.32
Rot. Bonds4

About 2-[3-(4-amino-2-fluorophenyl)sulfanylazetidin-3-yl]acetic acid

2-[3-(4-amino-2-fluorophenyl)sulfanylazetidin-3-yl]acetic acid (PubChem CID 107141147) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[3-(4-amino-2-fluorophenyl)sulfanylazetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-amino-2-fluorophenyl)sulfanylazetidin-3-yl]acetic acid
PubChem CID107141147
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC Name2-[3-(4-amino-2-fluorophenyl)sulfanylazetidin-3-yl]acetic acid
SMILESNc1ccc(SC2(CC(=O)O)CNC2)c(F)c1
InChIInChI=1S/C11H13FN2O2S/c12-8-3-7(13)1-2-9(8)17-11(4-10(15)16)5-14-6-11/h1-3,14H,4-6,13H2,(H,15,16)
InChIKeyXBFDYCIODIAOKW-UHFFFAOYSA-N
XLogP1.32
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-amino-2-fluorophenyl)sulfanylazetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(4-amino-2-fluorophenyl)sulfanylazetidin-3-yl]acetic acid (CID 107141147) is 2-[3-(4-amino-2-fluorophenyl)sulfanylazetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-amino-2-fluorophenyl)sulfanylazetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(4-amino-2-fluorophenyl)sulfanylazetidin-3-yl]acetic acid is Nc1ccc(SC2(CC(=O)O)CNC2)c(F)c1.
What is the InChIKey of 2-[3-(4-amino-2-fluorophenyl)sulfanylazetidin-3-yl]acetic acid?
The InChIKey is XBFDYCIODIAOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c12-8-3-7(13)1-2-9(8)17-11(4-10(15)16)5-14-6-11/h1-3,14H,4-6,13H2,(H,15,16).
What are the key properties of 2-[3-(4-amino-2-fluorophenyl)sulfanylazetidin-3-yl]acetic acid?
2-[3-(4-amino-2-fluorophenyl)sulfanylazetidin-3-yl]acetic acid has a molecular weight of 256.30 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-amino-2-fluorophenyl)sulfanylazetidin-3-yl]acetic acid is sourced from PubChem (CID 107141147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).