1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one

C8H13NO2S — CID 78952144

IUPAC1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CCS(=O)CC1
InChIInChI=1S/C8H13NO2S/c1-2-3-8(10)9-4-6-12(11)7-5-9/h2-3H,4-7H2,1H3
InChIKeyCTJUGDGSPZMSHB-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.15
Rot. Bonds1

About 1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one

1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one (PubChem CID 78952144) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one
PubChem CID78952144
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CCS(=O)CC1
InChIInChI=1S/C8H13NO2S/c1-2-3-8(10)9-4-6-12(11)7-5-9/h2-3H,4-7H2,1H3
InChIKeyCTJUGDGSPZMSHB-UHFFFAOYSA-N
XLogP0.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-oxo-1,4-thiazinan-4-yl)but-2-en-1-one?
The IUPAC name of 1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one (CID 78952144) is 1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one.
What is the SMILES notation for 1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one?
The canonical SMILES for 1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one is CC=CC(=O)N1CCS(=O)CC1.
What is the InChIKey of 1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one?
The InChIKey is CTJUGDGSPZMSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-2-3-8(10)9-4-6-12(11)7-5-9/h2-3H,4-7H2,1H3.
What are the key properties of 1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one?
1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one has a molecular weight of 187.26 g/mol, XLogP of 0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-1,4-thiazinan-4-yl)but-2-en-1-one is sourced from PubChem (CID 78952144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).