3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile

C14H18N2O2S — CID 102883433

IUPAC3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile
SMILESCC1CS(=O)(=O)CCN1CC(C#N)c1ccccc1
InChIInChI=1S/C14H18N2O2S/c1-12-11-19(17,18)8-7-16(12)10-14(9-15)13-5-3-2-4-6-13/h2-6,12,14H,7-8,10-11H2,1H3
InChIKeyOJSGGRNQGMTAMW-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.41
Rot. Bonds3

About 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile

3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile (PubChem CID 102883433) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile
PubChem CID102883433
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile
SMILESCC1CS(=O)(=O)CCN1CC(C#N)c1ccccc1
InChIInChI=1S/C14H18N2O2S/c1-12-11-19(17,18)8-7-16(12)10-14(9-15)13-5-3-2-4-6-13/h2-6,12,14H,7-8,10-11H2,1H3
InChIKeyOJSGGRNQGMTAMW-UHFFFAOYSA-N
XLogP1.41
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanenitrile
CID 102883437
3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile
CID 64537557
3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile
CID 104967466
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylpropan-1-one
CID 103935807
3-methyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-2-amine
CID 102884252
2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol
CID 103878593
(2S)-2-amino-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
CID 102883338
3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile
CID 64537868
3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile
CID 83228008
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(3-methylphenyl)propan-1-amine
CID 102886557
N'-hydroxy-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanimidamide
CID 102883736
2-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
CID 102884376

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile?
The IUPAC name of 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile (CID 102883433) is 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile is CC1CS(=O)(=O)CCN1CC(C#N)c1ccccc1.
What is the InChIKey of 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile?
The InChIKey is OJSGGRNQGMTAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-12-11-19(17,18)8-7-16(12)10-14(9-15)13-5-3-2-4-6-13/h2-6,12,14H,7-8,10-11H2,1H3.
What are the key properties of 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile?
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile has a molecular weight of 278.38 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile is sourced from PubChem (CID 102883433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).