1-(3-ethyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one

C9H15NO3S — CID 167274480

IUPAC1-(3-ethyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCS(=O)(=O)CC1CC
InChIInChI=1S/C9H15NO3S/c1-3-8-7-14(12,13)6-5-10(8)9(11)4-2/h4,8H,2-3,5-7H2,1H3
InChIKeyRQGONHJZJXGGID-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.21
Rot. Bonds2

About 1-(3-ethyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one

1-(3-ethyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one (PubChem CID 167274480) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 1-(3-ethyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-ethyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
PubChem CID167274480
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name1-(3-ethyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCS(=O)(=O)CC1CC
InChIInChI=1S/C9H15NO3S/c1-3-8-7-14(12,13)6-5-10(8)9(11)4-2/h4,8H,2-3,5-7H2,1H3
InChIKeyRQGONHJZJXGGID-UHFFFAOYSA-N
XLogP0.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.21
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-(3-ethyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-ethyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one (CID 167274480) is 1-(3-ethyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-ethyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-ethyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one is C=CC(=O)N1CCS(=O)(=O)CC1CC.
What is the InChIKey of 1-(3-ethyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
The InChIKey is RQGONHJZJXGGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-3-8-7-14(12,13)6-5-10(8)9(11)4-2/h4,8H,2-3,5-7H2,1H3.
What are the key properties of 1-(3-ethyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
1-(3-ethyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one has a molecular weight of 217.29 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 167274480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).