4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile

C12H13FN2O2S — CID 54982863

IUPAC4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile
SMILESN#CC1(Nc2cccc(F)c2)CCS(=O)(=O)CC1
InChIInChI=1S/C12H13FN2O2S/c13-10-2-1-3-11(8-10)15-12(9-14)4-6-18(16,17)7-5-12/h1-3,8,15H,4-7H2
InChIKeyKSESHGLVTIIPPQ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.71
Rot. Bonds2

About 4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile

4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile (PubChem CID 54982863) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile.

Molecular Properties

Compound Name4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile
PubChem CID54982863
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile
SMILESN#CC1(Nc2cccc(F)c2)CCS(=O)(=O)CC1
InChIInChI=1S/C12H13FN2O2S/c13-10-2-1-3-11(8-10)15-12(9-14)4-6-18(16,17)7-5-12/h1-3,8,15H,4-7H2
InChIKeyKSESHGLVTIIPPQ-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3-fluoroanilino)spiro[4.5]decane-8-carbonitrile
CID 114818285
4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982906
1-cyclopropyl-3-(3-fluoroanilino)pyrrolidine-3-carbonitrile
CID 55139666
1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
CID 115999177
4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile
CID 68663847
(2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
CID 69409369
3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile
CID 63923259
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250377
1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile
CID 81320438
4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile
CID 54887111
N-(1-cyanocyclooctyl)-3-fluorobenzamide
CID 60968532
2-[(1,1-dioxothian-4-yl)amino]-N-(3-fluorophenyl)acetamide
CID 43615218

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile?
The IUPAC name of 4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile (CID 54982863) is 4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile.
What is the SMILES notation for 4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile?
The canonical SMILES for 4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile is N#CC1(Nc2cccc(F)c2)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile?
The InChIKey is KSESHGLVTIIPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c13-10-2-1-3-11(8-10)15-12(9-14)4-6-18(16,17)7-5-12/h1-3,8,15H,4-7H2.
What are the key properties of 4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile?
4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile has a molecular weight of 268.31 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile is sourced from PubChem (CID 54982863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).