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

C8H13NO3S — CID 102883016

IUPAC1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCS(=O)(=O)CC1C
InChIInChI=1S/C8H13NO3S/c1-3-8(10)9-4-5-13(11,12)6-7(9)2/h3,7H,1,4-6H2,2H3
InChIKeyJBXCFHMSXXJQAZ-UHFFFAOYSA-N
MW203.26 g/mol
LogP-0.18
Rot. Bonds1

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

1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one (PubChem CID 102883016) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
PubChem CID102883016
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCS(=O)(=O)CC1C
InChIInChI=1S/C8H13NO3S/c1-3-8(10)9-4-5-13(11,12)6-7(9)2/h3,7H,1,4-6H2,2H3
InChIKeyJBXCFHMSXXJQAZ-UHFFFAOYSA-N
XLogP-0.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 5-0.18
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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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide
CID 23402943
N-(2,2-Difluoroethyl)-N-(1,1-dioxothian-4-yl)prop-2-enamide
CID 146094362
1-(1,1-Dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 43616746
1-(1-Oxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 61555720
1-(4-Methylsulfonylpiperidin-1-yl)prop-2-en-1-one
CID 131036797
1-(4-Tert-butylsulfonylpiperidin-1-yl)prop-2-en-1-one
CID 157531911
N-(1-ethylsulfonyl-2-methylpropan-2-yl)-N-methylprop-2-enamide
CID 160214194
1-(1,1-Dioxo-3-propan-2-yl-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 166510370
1-(3-Ethyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 167274480
5-Methyl-1,1-dioxo-4-propan-2-yl-1,4-thiazinan-3-one
CID 176871779
N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 3485888
N-butyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 4262009

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one (CID 102883016) is 1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one is C=CC(=O)N1CCS(=O)(=O)CC1C.
What is the InChIKey of 1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
The InChIKey is JBXCFHMSXXJQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-3-8(10)9-4-5-13(11,12)6-7(9)2/h3,7H,1,4-6H2,2H3.
What are the key properties of 1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one?
1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one has a molecular weight of 203.26 g/mol, XLogP of -0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 102883016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).