3-(3-fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile

C10H15FN2O2S — CID 178125333

IUPAC3-(3-fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile
SMILESCC1CCN(C2(C#N)CS(=O)(=O)C2)CC1F
InChIInChI=1S/C10H15FN2O2S/c1-8-2-3-13(4-9(8)11)10(5-12)6-16(14,15)7-10/h8-9H,2-4,6-7H2,1H3
InChIKeyAKMPGDOOPBKZFS-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.36
Rot. Bonds1

About 3-(3-fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile

3-(3-fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile (PubChem CID 178125333) has the molecular formula C10H15FN2O2S and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile
PubChem CID178125333
Molecular FormulaC10H15FN2O2S
Molecular Weight246.31 g/mol
Exact Mass246.08
IUPAC Name3-(3-fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile
SMILESCC1CCN(C2(C#N)CS(=O)(=O)C2)CC1F
InChIInChI=1S/C10H15FN2O2S/c1-8-2-3-13(4-9(8)11)10(5-12)6-16(14,15)7-10/h8-9H,2-4,6-7H2,1H3
InChIKeyAKMPGDOOPBKZFS-UHFFFAOYSA-N
XLogP0.36
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3-fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-(3-Fluoro-4-propan-2-ylpiperidin-1-yl)-3-methylthietane 1,1-dioxide
CID 178125166
3-(3-Fluoro-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-1,1-dioxothietane-3-carbonitrile
CID 178125298
3-(3-Fluoro-4-methylpiperidin-1-yl)-3-methylthietane 1,1-dioxide
CID 178125547
3-(3-Fluoro-4-methylpiperidin-1-yl)thietane 1,1-dioxide
CID 178125667
3-(3-Fluoro-4-propan-2-ylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile
CID 178125221
2-Ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile
CID 142708502
1,1-Dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile;ethane
CID 178125137
1,1-Dioxo-3-(4-propan-2-ylpiperidin-1-yl)thietane-3-carbonitrile
CID 178125138
1-(3-Methylsulfonylpropyl)piperidine-4-carbonitrile
CID 63239603
2-[4-(Methylsulfonylmethyl)piperidin-1-yl]acetonitrile
CID 130674135

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile?
The IUPAC name of 3-(3-fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile (CID 178125333) is 3-(3-fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile.
What is the SMILES notation for 3-(3-fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile?
The canonical SMILES for 3-(3-fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile is CC1CCN(C2(C#N)CS(=O)(=O)C2)CC1F.
What is the InChIKey of 3-(3-fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile?
The InChIKey is AKMPGDOOPBKZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O2S/c1-8-2-3-13(4-9(8)11)10(5-12)6-16(14,15)7-10/h8-9H,2-4,6-7H2,1H3.
What are the key properties of 3-(3-fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile?
3-(3-fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile is sourced from PubChem (CID 178125333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).