2-(ethylsulfonylmethyl)-1,2-dihydropyridine

C8H13NO2S — CID 129313815

IUPAC2-(ethylsulfonylmethyl)-1,2-dihydropyridine
SMILESCCS(=O)(=O)CC1C=CC=CN1
InChIInChI=1S/C8H13NO2S/c1-2-12(10,11)7-8-5-3-4-6-9-8/h3-6,8-9H,2,7H2,1H3
InChIKeyFRFMFHAHUOTRMP-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.46
Rot. Bonds3

About 2-(ethylsulfonylmethyl)-1,2-dihydropyridine

2-(ethylsulfonylmethyl)-1,2-dihydropyridine (PubChem CID 129313815) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 2-(ethylsulfonylmethyl)-1,2-dihydropyridine.

Molecular Properties

Compound Name2-(ethylsulfonylmethyl)-1,2-dihydropyridine
PubChem CID129313815
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name2-(ethylsulfonylmethyl)-1,2-dihydropyridine
SMILESCCS(=O)(=O)CC1C=CC=CN1
InChIInChI=1S/C8H13NO2S/c1-2-12(10,11)7-8-5-3-4-6-9-8/h3-6,8-9H,2,7H2,1H3
InChIKeyFRFMFHAHUOTRMP-UHFFFAOYSA-N
XLogP0.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylmethyl)-1,2-dihydropyridine?
The IUPAC name of 2-(ethylsulfonylmethyl)-1,2-dihydropyridine (CID 129313815) is 2-(ethylsulfonylmethyl)-1,2-dihydropyridine.
What is the SMILES notation for 2-(ethylsulfonylmethyl)-1,2-dihydropyridine?
The canonical SMILES for 2-(ethylsulfonylmethyl)-1,2-dihydropyridine is CCS(=O)(=O)CC1C=CC=CN1.
What is the InChIKey of 2-(ethylsulfonylmethyl)-1,2-dihydropyridine?
The InChIKey is FRFMFHAHUOTRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-2-12(10,11)7-8-5-3-4-6-9-8/h3-6,8-9H,2,7H2,1H3.
What are the key properties of 2-(ethylsulfonylmethyl)-1,2-dihydropyridine?
2-(ethylsulfonylmethyl)-1,2-dihydropyridine has a molecular weight of 187.26 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylmethyl)-1,2-dihydropyridine is sourced from PubChem (CID 129313815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).