5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile

C13H16N2O3S — CID 65344017

IUPAC5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2CCS(=O)(=O)CC2)cc1C#N
InChIInChI=1S/C13H16N2O3S/c1-18-13-3-2-11(8-12(13)9-14)10-15-4-6-19(16,17)7-5-15/h2-3,8H,4-7,10H2,1H3
InChIKeyQALMUWYCTNXNPH-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.80
Rot. Bonds3

About 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile

5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile (PubChem CID 65344017) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile
PubChem CID65344017
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2CCS(=O)(=O)CC2)cc1C#N
InChIInChI=1S/C13H16N2O3S/c1-18-13-3-2-11(8-12(13)9-14)10-15-4-6-19(16,17)7-5-15/h2-3,8H,4-7,10H2,1H3
InChIKeyQALMUWYCTNXNPH-UHFFFAOYSA-N
XLogP0.80
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 65344217
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339019
2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile
CID 84589683
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684229
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392107
5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65344066
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65341123
2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 65341117
2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile
CID 79096075
5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344224

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile (CID 65344017) is 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile is COc1ccc(CN2CCS(=O)(=O)CC2)cc1C#N.
What is the InChIKey of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is QALMUWYCTNXNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-18-13-3-2-11(8-12(13)9-14)10-15-4-6-19(16,17)7-5-15/h2-3,8H,4-7,10H2,1H3.
What are the key properties of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile?
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 280.35 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65344017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).