butyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

C11H21NO4S — CID 58283380

IUPACbutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESCCCCOC(=O)CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO4S/c1-2-3-8-16-11(13)4-5-12-6-9-17(14,15)10-7-12/h2-10H2,1H3
InChIKeyDWTTVBNDRKEAAZ-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.45
Rot. Bonds6

About butyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

butyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (PubChem CID 58283380) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is butyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.

Molecular Properties

Compound Namebutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
PubChem CID58283380
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namebutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESCCCCOC(=O)CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO4S/c1-2-3-8-16-11(13)4-5-12-6-9-17(14,15)10-7-12/h2-10H2,1H3
InChIKeyDWTTVBNDRKEAAZ-UHFFFAOYSA-N
XLogP0.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The IUPAC name of butyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (CID 58283380) is butyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.
What is the SMILES notation for butyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The canonical SMILES for butyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is CCCCOC(=O)CCN1CCS(=O)(=O)CC1.
What is the InChIKey of butyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The InChIKey is DWTTVBNDRKEAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-2-3-8-16-11(13)4-5-12-6-9-17(14,15)10-7-12/h2-10H2,1H3.
What are the key properties of butyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
butyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate has a molecular weight of 263.36 g/mol, XLogP of 0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is sourced from PubChem (CID 58283380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).