2-benzylsulfinyl-3-fluorobenzonitrile

C14H10FNOS — CID 117058933

IUPAC2-benzylsulfinyl-3-fluorobenzonitrile
SMILESN#Cc1cccc(F)c1S(=O)Cc1ccccc1
InChIInChI=1S/C14H10FNOS/c15-13-8-4-7-12(9-16)14(13)18(17)10-11-5-2-1-3-6-11/h1-8H,10H2
InChIKeyBMLQCQUITCTASZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.01
Rot. Bonds3

About 2-benzylsulfinyl-3-fluorobenzonitrile

2-benzylsulfinyl-3-fluorobenzonitrile (PubChem CID 117058933) has the molecular formula C14H10FNOS and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-benzylsulfinyl-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-benzylsulfinyl-3-fluorobenzonitrile
PubChem CID117058933
Molecular FormulaC14H10FNOS
Molecular Weight259.31 g/mol
Exact Mass259.05
IUPAC Name2-benzylsulfinyl-3-fluorobenzonitrile
SMILESN#Cc1cccc(F)c1S(=O)Cc1ccccc1
InChIInChI=1S/C14H10FNOS/c15-13-8-4-7-12(9-16)14(13)18(17)10-11-5-2-1-3-6-11/h1-8H,10H2
InChIKeyBMLQCQUITCTASZ-UHFFFAOYSA-N
XLogP3.01
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfinyl-3-fluorobenzonitrile?
The IUPAC name of 2-benzylsulfinyl-3-fluorobenzonitrile (CID 117058933) is 2-benzylsulfinyl-3-fluorobenzonitrile.
What is the SMILES notation for 2-benzylsulfinyl-3-fluorobenzonitrile?
The canonical SMILES for 2-benzylsulfinyl-3-fluorobenzonitrile is N#Cc1cccc(F)c1S(=O)Cc1ccccc1.
What is the InChIKey of 2-benzylsulfinyl-3-fluorobenzonitrile?
The InChIKey is BMLQCQUITCTASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNOS/c15-13-8-4-7-12(9-16)14(13)18(17)10-11-5-2-1-3-6-11/h1-8H,10H2.
What are the key properties of 2-benzylsulfinyl-3-fluorobenzonitrile?
2-benzylsulfinyl-3-fluorobenzonitrile has a molecular weight of 259.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfinyl-3-fluorobenzonitrile is sourced from PubChem (CID 117058933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).