2-[(1,1-dioxothian-4-yl)methylamino]-5-fluorobenzonitrile

C13H15FN2O2S — CID 71909522

IUPAC2-[(1,1-dioxothian-4-yl)methylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H15FN2O2S/c14-12-1-2-13(11(7-12)8-15)16-9-10-3-5-19(17,18)6-4-10/h1-2,7,10,16H,3-6,9H2
InChIKeyMGSVGAXEAFFQFW-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.93
Rot. Bonds3

About 2-[(1,1-dioxothian-4-yl)methylamino]-5-fluorobenzonitrile

2-[(1,1-dioxothian-4-yl)methylamino]-5-fluorobenzonitrile (PubChem CID 71909522) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)methylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)methylamino]-5-fluorobenzonitrile
PubChem CID71909522
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name2-[(1,1-dioxothian-4-yl)methylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H15FN2O2S/c14-12-1-2-13(11(7-12)8-15)16-9-10-3-5-19(17,18)6-4-10/h1-2,7,10,16H,3-6,9H2
InChIKeyMGSVGAXEAFFQFW-UHFFFAOYSA-N
XLogP1.93
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1,1-dioxothian-4-yl)methylamino]-5-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)methylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)methylamino]-5-fluorobenzonitrile (CID 71909522) is 2-[(1,1-dioxothian-4-yl)methylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)methylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)methylamino]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1NCC1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)methylamino]-5-fluorobenzonitrile?
The InChIKey is MGSVGAXEAFFQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c14-12-1-2-13(11(7-12)8-15)16-9-10-3-5-19(17,18)6-4-10/h1-2,7,10,16H,3-6,9H2.
What are the key properties of 2-[(1,1-dioxothian-4-yl)methylamino]-5-fluorobenzonitrile?
2-[(1,1-dioxothian-4-yl)methylamino]-5-fluorobenzonitrile has a molecular weight of 282.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)methylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 71909522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).