4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid

C9H15NO4S — CID 77074413

IUPAC4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCN1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C9H15NO4S/c1-8(9(11)12)2-3-10-4-6-15(13,14)7-5-10/h2H,3-7H2,1H3,(H,11,12)
InChIKeyXDCFCJBEQJBQOH-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.25
Rot. Bonds3

About 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid

4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid (PubChem CID 77074413) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid
PubChem CID77074413
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCN1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C9H15NO4S/c1-8(9(11)12)2-3-10-4-6-15(13,14)7-5-10/h2H,3-7H2,1H3,(H,11,12)
InChIKeyXDCFCJBEQJBQOH-UHFFFAOYSA-N
XLogP-0.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoic acid
CID 62342328
(E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid
CID 141236739
(E)-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid
CID 62343934
(E)-3-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid
CID 63777432
(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid
CID 63778870
2-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]prop-2-enoic acid
CID 64114196
(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid
CID 65648192
(E)-2-methyl-4-thiomorpholin-4-ylbut-2-enoic acid
CID 65648595
(E)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid
CID 65650976
(E)-4-(3-ethylsulfonylthiomorpholin-4-yl)but-2-enoic acid
CID 66375959
(E)-4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbut-2-enoic acid
CID 66377702
2-[(3-Methylsulfonylthiomorpholin-4-yl)methyl]prop-2-enoic acid
CID 66383762

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid (CID 77074413) is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid is CC(=CCN1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid?
The InChIKey is XDCFCJBEQJBQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-8(9(11)12)2-3-10-4-6-15(13,14)7-5-10/h2H,3-7H2,1H3,(H,11,12).
What are the key properties of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid?
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid has a molecular weight of 233.29 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77074413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).