1-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one

C8H13NO3S — CID 136588916

IUPAC1-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCS(=O)(=O)[C@H](C)C1
InChIInChI=1S/C8H13NO3S/c1-3-8(10)9-4-5-13(11,12)7(2)6-9/h3,7H,1,4-6H2,2H3/t7-/m1/s1
InChIKeySXRQUZYISAHQEB-SSDOTTSWSA-N
MW203.26 g/mol
LogP-0.18
Rot. Bonds1

About 1-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one

1-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one (PubChem CID 136588916) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one
PubChem CID136588916
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name1-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCS(=O)(=O)[C@H](C)C1
InChIInChI=1S/C8H13NO3S/c1-3-8(10)9-4-5-13(11,12)7(2)6-9/h3,7H,1,4-6H2,2H3/t7-/m1/s1
InChIKeySXRQUZYISAHQEB-SSDOTTSWSA-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'}

Analyze 1-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one
CID 166407399
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 155332143
1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 166662828
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid
CID 135149025
1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156531720
1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one
CID 90440165
1-[3-methyl-4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 176981883
1-prop-2-enoylpiperidine-3,4-dicarboxylic acid
CID 112567977
1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 138538887
1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one
CID 127008920
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112624811

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one (CID 136588916) is 1-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one is C=CC(=O)N1CCS(=O)(=O)[C@H](C)C1.
What is the InChIKey of 1-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one?
The InChIKey is SXRQUZYISAHQEB-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-3-8(10)9-4-5-13(11,12)7(2)6-9/h3,7H,1,4-6H2,2H3/t7-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one?
1-[(2R)-2-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-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one is sourced from PubChem (CID 136588916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).