2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile

C12H13FN2OS — CID 114014880

IUPAC2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CS(=O)CC1CNC1
InChIInChI=1S/C12H13FN2OS/c13-12-2-1-10(4-14)11(3-12)8-17(16)7-9-5-15-6-9/h1-3,9,15H,5-8H2
InChIKeyGFBQOBQXEDZDSQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.17
Rot. Bonds4

About 2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile

2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile (PubChem CID 114014880) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile
PubChem CID114014880
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CS(=O)CC1CNC1
InChIInChI=1S/C12H13FN2OS/c13-12-2-1-10(4-14)11(3-12)8-17(16)7-9-5-15-6-9/h1-3,9,15H,5-8H2
InChIKeyGFBQOBQXEDZDSQ-UHFFFAOYSA-N
XLogP1.17
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile?
The IUPAC name of 2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile (CID 114014880) is 2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile.
What is the SMILES notation for 2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile?
The canonical SMILES for 2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CS(=O)CC1CNC1.
What is the InChIKey of 2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile?
The InChIKey is GFBQOBQXEDZDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c13-12-2-1-10(4-14)11(3-12)8-17(16)7-9-5-15-6-9/h1-3,9,15H,5-8H2.
What are the key properties of 2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile?
2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile has a molecular weight of 252.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile is sourced from PubChem (CID 114014880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).