3-fluoro-5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzonitrile

C12H13FN2O2S — CID 102816010

IUPAC3-fluoro-5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzonitrile
SMILESCC1(Nc2cc(F)cc(C#N)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H13FN2O2S/c1-12(2-3-18(16,17)8-12)15-11-5-9(7-14)4-10(13)6-11/h4-6,15H,2-3,8H2,1H3
InChIKeySKHBLPUCMWEYPR-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.69
Rot. Bonds2

About 3-fluoro-5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzonitrile

3-fluoro-5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzonitrile (PubChem CID 102816010) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-fluoro-5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzonitrile
PubChem CID102816010
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name3-fluoro-5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzonitrile
SMILESCC1(Nc2cc(F)cc(C#N)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H13FN2O2S/c1-12(2-3-18(16,17)8-12)15-11-5-9(7-14)4-10(13)6-11/h4-6,15H,2-3,8H2,1H3
InChIKeySKHBLPUCMWEYPR-UHFFFAOYSA-N
XLogP1.69
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzonitrile?
The IUPAC name of 3-fluoro-5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzonitrile (CID 102816010) is 3-fluoro-5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzonitrile is CC1(Nc2cc(F)cc(C#N)c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-fluoro-5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzonitrile?
The InChIKey is SKHBLPUCMWEYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c1-12(2-3-18(16,17)8-12)15-11-5-9(7-14)4-10(13)6-11/h4-6,15H,2-3,8H2,1H3.
What are the key properties of 3-fluoro-5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzonitrile?
3-fluoro-5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzonitrile has a molecular weight of 268.31 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzonitrile is sourced from PubChem (CID 102816010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).