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

C13H25NO4S — CID 58283264

IUPAChexyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESCCCCCCOC(=O)CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C13H25NO4S/c1-2-3-4-5-10-18-13(15)6-7-14-8-11-19(16,17)12-9-14/h2-12H2,1H3
InChIKeyWXBRGKHDFOYIGR-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.23
Rot. Bonds8

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

hexyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (PubChem CID 58283264) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is hexyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.

Molecular Properties

Compound Namehexyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
PubChem CID58283264
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Namehexyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESCCCCCCOC(=O)CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C13H25NO4S/c1-2-3-4-5-10-18-13(15)6-7-14-8-11-19(16,17)12-9-14/h2-12H2,1H3
InChIKeyWXBRGKHDFOYIGR-UHFFFAOYSA-N
XLogP1.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The IUPAC name of hexyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (CID 58283264) is hexyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.
What is the SMILES notation for hexyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The canonical SMILES for hexyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is CCCCCCOC(=O)CCN1CCS(=O)(=O)CC1.
What is the InChIKey of hexyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The InChIKey is WXBRGKHDFOYIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-2-3-4-5-10-18-13(15)6-7-14-8-11-19(16,17)12-9-14/h2-12H2,1H3.
What are the key properties of hexyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
hexyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate has a molecular weight of 291.41 g/mol, XLogP of 1.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is sourced from PubChem (CID 58283264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).