4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile

C14H18N2O3S — CID 102884564

IUPAC4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
SMILESCC(O)c1ccc(C#N)cc1N1CCS(=O)(=O)CC1C
InChIInChI=1S/C14H18N2O3S/c1-10-9-20(18,19)6-5-16(10)14-7-12(8-15)3-4-13(14)11(2)17/h3-4,7,10-11,17H,5-6,9H2,1-2H3
InChIKeyILYAUWWYTYGPED-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.23
Rot. Bonds2

About 4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile

4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile (PubChem CID 102884564) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
PubChem CID102884564
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
SMILESCC(O)c1ccc(C#N)cc1N1CCS(=O)(=O)CC1C
InChIInChI=1S/C14H18N2O3S/c1-10-9-20(18,19)6-5-16(10)14-7-12(8-15)3-4-13(14)11(2)17/h3-4,7,10-11,17H,5-6,9H2,1-2H3
InChIKeyILYAUWWYTYGPED-UHFFFAOYSA-N
XLogP1.23
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-dimethylpyrrolidin-1-yl)-4-[(1R)-1-hydroxyethyl]benzonitrile
CID 104876872
2-(1-hydroxyethyl)-5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenol
CID 102884585
(1S)-1-[3-fluoro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanol
CID 102884592
4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile
CID 113372899
4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 113372919
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile
CID 102883416
4-[(1R)-1-hydroxyethyl]-3-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 102959955
2-ethylsulfanyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile
CID 102883409
4-(1-hydroxyethyl)-3-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 102960028
4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 102889533
2-[1-(ethylamino)ethyl]-5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenol
CID 102883981
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbonitrile
CID 102883404

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile?
The IUPAC name of 4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile (CID 102884564) is 4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile.
What is the SMILES notation for 4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile?
The canonical SMILES for 4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile is CC(O)c1ccc(C#N)cc1N1CCS(=O)(=O)CC1C.
What is the InChIKey of 4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile?
The InChIKey is ILYAUWWYTYGPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10-9-20(18,19)6-5-16(10)14-7-12(8-15)3-4-13(14)11(2)17/h3-4,7,10-11,17H,5-6,9H2,1-2H3.
What are the key properties of 4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile?
4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile has a molecular weight of 294.38 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyethyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzonitrile is sourced from PubChem (CID 102884564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).