(Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid

C9H13NO3S — CID 131240646

IUPAC(Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
SMILESCC1CN(C(=O)/C=C\C(=O)O)CCS1
InChIInChI=1S/C9H13NO3S/c1-7-6-10(4-5-14-7)8(11)2-3-9(12)13/h2-3,7H,4-6H2,1H3,(H,12,13)/b3-2-
InChIKeyQFWSCWAEXVAOAZ-IHWYPQMZSA-N
MW215.27 g/mol
LogP0.59
Rot. Bonds2

About (Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid

(Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid (PubChem CID 131240646) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
PubChem CID131240646
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
SMILESCC1CN(C(=O)/C=C\C(=O)O)CCS1
InChIInChI=1S/C9H13NO3S/c1-7-6-10(4-5-14-7)8(11)2-3-9(12)13/h2-3,7H,4-6H2,1H3,(H,12,13)/b3-2-
InChIKeyQFWSCWAEXVAOAZ-IHWYPQMZSA-N
XLogP0.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid (CID 131240646) is (Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid is CC1CN(C(=O)/C=C\C(=O)O)CCS1.
What is the InChIKey of (Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid?
The InChIKey is QFWSCWAEXVAOAZ-IHWYPQMZSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-7-6-10(4-5-14-7)8(11)2-3-9(12)13/h2-3,7H,4-6H2,1H3,(H,12,13)/b3-2-.
What are the key properties of (Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid?
(Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid has a molecular weight of 215.27 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-methylthiomorpholin-4-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 131240646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).