3-(3-fluoro-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-1,1-dioxothietane-3-carbonitrile

C10H14FN2O2S+ — CID 178125298

IUPAC3-(3-fluoro-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-1,1-dioxothietane-3-carbonitrile
SMILESCC1CC=[N+](C2(C#N)CS(=O)(=O)C2)CC1F
InChIInChI=1S/C10H14FN2O2S/c1-8-2-3-13(4-9(8)11)10(5-12)6-16(14,15)7-10/h3,8-9H,2,4,6-7H2,1H3/q+1
InChIKeyHSCCLDRKTMACKZ-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.14
Rot. Bonds1

About 3-(3-fluoro-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-1,1-dioxothietane-3-carbonitrile

3-(3-fluoro-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-1,1-dioxothietane-3-carbonitrile (PubChem CID 178125298) has the molecular formula C10H14FN2O2S+ and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-(3-fluoro-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-1,1-dioxothietane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-fluoro-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-1,1-dioxothietane-3-carbonitrile
PubChem CID178125298
Molecular FormulaC10H14FN2O2S+
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name3-(3-fluoro-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-1,1-dioxothietane-3-carbonitrile
SMILESCC1CC=[N+](C2(C#N)CS(=O)(=O)C2)CC1F
InChIInChI=1S/C10H14FN2O2S/c1-8-2-3-13(4-9(8)11)10(5-12)6-16(14,15)7-10/h3,8-9H,2,4,6-7H2,1H3/q+1
InChIKeyHSCCLDRKTMACKZ-UHFFFAOYSA-N
XLogP0.14
TPSA60.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-Fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile
CID 178125333

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-1,1-dioxothietane-3-carbonitrile?
The IUPAC name of 3-(3-fluoro-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-1,1-dioxothietane-3-carbonitrile (CID 178125298) is 3-(3-fluoro-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-1,1-dioxothietane-3-carbonitrile.
What is the SMILES notation for 3-(3-fluoro-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-1,1-dioxothietane-3-carbonitrile?
The canonical SMILES for 3-(3-fluoro-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-1,1-dioxothietane-3-carbonitrile is CC1CC=[N+](C2(C#N)CS(=O)(=O)C2)CC1F.
What is the InChIKey of 3-(3-fluoro-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-1,1-dioxothietane-3-carbonitrile?
The InChIKey is HSCCLDRKTMACKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN2O2S/c1-8-2-3-13(4-9(8)11)10(5-12)6-16(14,15)7-10/h3,8-9H,2,4,6-7H2,1H3/q+1.
What are the key properties of 3-(3-fluoro-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-1,1-dioxothietane-3-carbonitrile?
3-(3-fluoro-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-1,1-dioxothietane-3-carbonitrile has a molecular weight of 245.30 g/mol, XLogP of 0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-1,1-dioxothietane-3-carbonitrile is sourced from PubChem (CID 178125298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).