(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid

C9H15NO4S — CID 63778870

IUPAC(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1CCS(=O)(=O)CC1
InChIInChI=1S/C9H15NO4S/c1-8(6-9(11)12)7-10-2-4-15(13,14)5-3-10/h6H,2-5,7H2,1H3,(H,11,12)/b8-6+
InChIKeyPGZWFCKHRWVFQY-SOFGYWHQSA-N
MW233.29 g/mol
LogP-0.25
Rot. Bonds3

About (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid

(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid (PubChem CID 63778870) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid
PubChem CID63778870
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1CCS(=O)(=O)CC1
InChIInChI=1S/C9H15NO4S/c1-8(6-9(11)12)7-10-2-4-15(13,14)5-3-10/h6H,2-5,7H2,1H3,(H,11,12)/b8-6+
InChIKeyPGZWFCKHRWVFQY-SOFGYWHQSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid (CID 63778870) is (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid is C/C(=C\C(=O)O)CN1CCS(=O)(=O)CC1.
What is the InChIKey of (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid?
The InChIKey is PGZWFCKHRWVFQY-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-8(6-9(11)12)7-10-2-4-15(13,14)5-3-10/h6H,2-5,7H2,1H3,(H,11,12)/b8-6+.
What are the key properties of (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid?
(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-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 (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 63778870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).