(E)-3-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid

C9H15NO3S — CID 63777432

IUPAC(E)-3-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1CCS(=O)CC1
InChIInChI=1S/C9H15NO3S/c1-8(6-9(11)12)7-10-2-4-14(13)5-3-10/h6H,2-5,7H2,1H3,(H,11,12)/b8-6+
InChIKeyWSNRWTWRUWDTDJ-SOFGYWHQSA-N
MW217.29 g/mol
LogP0.08
Rot. Bonds3

About (E)-3-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid

(E)-3-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid (PubChem CID 63777432) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is (E)-3-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid
PubChem CID63777432
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name(E)-3-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1CCS(=O)CC1
InChIInChI=1S/C9H15NO3S/c1-8(6-9(11)12)7-10-2-4-14(13)5-3-10/h6H,2-5,7H2,1H3,(H,11,12)/b8-6+
InChIKeyWSNRWTWRUWDTDJ-SOFGYWHQSA-N
XLogP0.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid (CID 63777432) is (E)-3-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid is C/C(=C\C(=O)O)CN1CCS(=O)CC1.
What is the InChIKey of (E)-3-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid?
The InChIKey is WSNRWTWRUWDTDJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-8(6-9(11)12)7-10-2-4-14(13)5-3-10/h6H,2-5,7H2,1H3,(H,11,12)/b8-6+.
What are the key properties of (E)-3-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid?
(E)-3-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid has a molecular weight of 217.29 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(1-oxo-1,4-thiazinan-4-yl)but-2-enoic acid is sourced from PubChem (CID 63777432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).