1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one

C7H11NO3S — CID 43616746

IUPAC1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C7H11NO3S/c1-2-7(9)8-3-5-12(10,11)6-4-8/h2H,1,3-6H2
InChIKeyLISIBJXTTMNVPI-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.57
Rot. Bonds1

About 1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one

1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one (PubChem CID 43616746) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
PubChem CID43616746
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C7H11NO3S/c1-2-7(9)8-3-5-12(10,11)6-4-8/h2H,1,3-6H2
InChIKeyLISIBJXTTMNVPI-UHFFFAOYSA-N
XLogP-0.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one (CID 43616746) is 1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one is C=CC(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
The InChIKey is LISIBJXTTMNVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-2-7(9)8-3-5-12(10,11)6-4-8/h2H,1,3-6H2.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one has a molecular weight of 189.24 g/mol, XLogP of -0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 43616746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).