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

C8H13NO4S — CID 62342328

IUPAC(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCS(=O)(=O)CC1
InChIInChI=1S/C8H13NO4S/c10-8(11)2-1-3-9-4-6-14(12,13)7-5-9/h1-2H,3-7H2,(H,10,11)/b2-1+
InChIKeyINCGSKSWVXGGSZ-OWOJBTEDSA-N
MW219.26 g/mol
LogP-0.64
Rot. Bonds3

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

(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoic acid (PubChem CID 62342328) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoic acid
PubChem CID62342328
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCS(=O)(=O)CC1
InChIInChI=1S/C8H13NO4S/c10-8(11)2-1-3-9-4-6-14(12,13)7-5-9/h1-2H,3-7H2,(H,10,11)/b2-1+
InChIKeyINCGSKSWVXGGSZ-OWOJBTEDSA-N
XLogP-0.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 5-0.64
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

4-Thiomorpholin-4-ylbut-2-enoic acid
CID 57315336
(E)-4-thiomorpholin-4-ylbut-2-enoic acid
CID 62343119
(E)-4-[methyl(2-methylsulfonylethyl)amino]but-2-enoic acid
CID 141236739
(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobut-2-enoic acid
CID 43581419
4-Oxo-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid
CID 61555375
(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
(E)-4-(2,6-dimethylthiomorpholin-4-yl)but-2-enoic acid
CID 64118979
(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid
CID 65648192
(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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoic acid (CID 62342328) is (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoic acid is O=C(O)/C=C/CN1CCS(=O)(=O)CC1.
What is the InChIKey of (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoic acid?
The InChIKey is INCGSKSWVXGGSZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H13NO4S/c10-8(11)2-1-3-9-4-6-14(12,13)7-5-9/h1-2H,3-7H2,(H,10,11)/b2-1+.
What are the key properties of (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoic acid?
(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoic acid has a molecular weight of 219.26 g/mol, XLogP of -0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoic acid is sourced from PubChem (CID 62342328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).