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

C11H21NO3S — CID 62277156

IUPAC2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanal
SMILESCCCC(C)(C=O)CN1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO3S/c1-3-4-11(2,10-13)9-12-5-7-16(14,15)8-6-12/h10H,3-9H2,1-2H3
InChIKeyXJSIHMDERJOYHN-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.72
Rot. Bonds5

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

2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanal (PubChem CID 62277156) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanal.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanal
PubChem CID62277156
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanal
SMILESCCCC(C)(C=O)CN1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO3S/c1-3-4-11(2,10-13)9-12-5-7-16(14,15)8-6-12/h10H,3-9H2,1-2H3
InChIKeyXJSIHMDERJOYHN-UHFFFAOYSA-N
XLogP0.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanal 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-methyl-2-(morpholin-4-ylmethyl)pentanal
CID 62276739
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentan-2-ol
CID 106291187
2-[(4-hydroxypiperidin-1-yl)methyl]-2-methylpentanal
CID 62277702
2-[(4-ethylpiperidin-1-yl)methyl]-2-methylpentanal
CID 62277215
2-methyl-2-[(3-methylpyrrolidin-1-yl)methyl]pentanal
CID 62278121
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylpentanal
CID 107459304
2-[(3-ethylpiperidin-1-yl)methyl]-2-methylpentanal
CID 62276202
2-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)pentanal
CID 66371570
2-methyl-2-propylpentanal
CID 12587446
2-(azepan-1-ylmethyl)-2-methylbutanal
CID 62276365
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylbutanoic acid
CID 62270127
4-(2,2,2-trifluoroethyl)-1,4-thiazinane 1,1-dioxide
CID 122269592

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanal?
The IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanal (CID 62277156) is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanal.
What is the SMILES notation for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanal?
The canonical SMILES for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanal is CCCC(C)(C=O)CN1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanal?
The InChIKey is XJSIHMDERJOYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-3-4-11(2,10-13)9-12-5-7-16(14,15)8-6-12/h10H,3-9H2,1-2H3.
What are the key properties of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanal?
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanal has a molecular weight of 247.36 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanal is sourced from PubChem (CID 62277156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).