3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile

C13H16N2OS — CID 66228197

IUPAC3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile
SMILESCCC1CS(=O)CC(c2cccc(C#N)c2)N1
InChIInChI=1S/C13H16N2OS/c1-2-12-8-17(16)9-13(15-12)11-5-3-4-10(6-11)7-14/h3-6,12-13,15H,2,8-9H2,1H3
InChIKeyFWPPSABADKXWPS-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.73
Rot. Bonds2

About 3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile

3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile (PubChem CID 66228197) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile
PubChem CID66228197
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile
SMILESCCC1CS(=O)CC(c2cccc(C#N)c2)N1
InChIInChI=1S/C13H16N2OS/c1-2-12-8-17(16)9-13(15-12)11-5-3-4-10(6-11)7-14/h3-6,12-13,15H,2,8-9H2,1H3
InChIKeyFWPPSABADKXWPS-UHFFFAOYSA-N
XLogP1.73
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile?
The IUPAC name of 3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile (CID 66228197) is 3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile.
What is the SMILES notation for 3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile?
The canonical SMILES for 3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile is CCC1CS(=O)CC(c2cccc(C#N)c2)N1.
What is the InChIKey of 3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile?
The InChIKey is FWPPSABADKXWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-12-8-17(16)9-13(15-12)11-5-3-4-10(6-11)7-14/h3-6,12-13,15H,2,8-9H2,1H3.
What are the key properties of 3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile?
3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile has a molecular weight of 248.35 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-1-oxo-1,4-thiazinan-3-yl)benzonitrile is sourced from PubChem (CID 66228197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).