ethyl (E)-4-[methyl(thiolan-3-yl)amino]but-2-enoate

C11H19NO2S — CID 80549345

IUPACethyl (E)-4-[methyl(thiolan-3-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)C1CCSC1
InChIInChI=1S/C11H19NO2S/c1-3-14-11(13)5-4-7-12(2)10-6-8-15-9-10/h4-5,10H,3,6-9H2,1-2H3/b5-4+
InChIKeyLQZZCLRATLAGAP-SNAWJCMRSA-N
MW229.34 g/mol
LogP1.54
Rot. Bonds5

About ethyl (E)-4-[methyl(thiolan-3-yl)amino]but-2-enoate

ethyl (E)-4-[methyl(thiolan-3-yl)amino]but-2-enoate (PubChem CID 80549345) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is ethyl (E)-4-[methyl(thiolan-3-yl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[methyl(thiolan-3-yl)amino]but-2-enoate
PubChem CID80549345
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Nameethyl (E)-4-[methyl(thiolan-3-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)C1CCSC1
InChIInChI=1S/C11H19NO2S/c1-3-14-11(13)5-4-7-12(2)10-6-8-15-9-10/h4-5,10H,3,6-9H2,1-2H3/b5-4+
InChIKeyLQZZCLRATLAGAP-SNAWJCMRSA-N
XLogP1.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[methyl(thiolan-3-yl)amino]but-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2,2-dimethyl-4-[methyl(thiolan-3-yl)amino]-3-oxobutanoate
CID 113369715
ethyl (E)-4-[cyclopropyl(propyl)amino]but-2-enoate
CID 80549163
ethyl 2-[methyl(thiolan-3-yl)amino]butanoate
CID 64660445
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
ethyl (E)-4-[cyclopropyl(2-methoxyethyl)amino]but-2-enoate
CID 80548905
N-methyl-N-(thiolan-3-yl)propanamide
CID 64591456
ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate
CID 104552556
ethyl (E)-4-[methyl(propyl)amino]but-2-enoate
CID 80549164
1-[methyl(thiolan-3-yl)amino]pentan-2-one
CID 62043336
ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate
CID 80549712
ethyl (E)-4-[2-[cyclopentyl(methyl)amino]ethylamino]but-2-enoate
CID 80547894
3,3-dimethyl-1-[methyl(thiolan-3-yl)amino]butan-2-one
CID 62051187

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[methyl(thiolan-3-yl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[methyl(thiolan-3-yl)amino]but-2-enoate (CID 80549345) is ethyl (E)-4-[methyl(thiolan-3-yl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[methyl(thiolan-3-yl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[methyl(thiolan-3-yl)amino]but-2-enoate is CCOC(=O)/C=C/CN(C)C1CCSC1.
What is the InChIKey of ethyl (E)-4-[methyl(thiolan-3-yl)amino]but-2-enoate?
The InChIKey is LQZZCLRATLAGAP-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-3-14-11(13)5-4-7-12(2)10-6-8-15-9-10/h4-5,10H,3,6-9H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-[methyl(thiolan-3-yl)amino]but-2-enoate?
ethyl (E)-4-[methyl(thiolan-3-yl)amino]but-2-enoate has a molecular weight of 229.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[methyl(thiolan-3-yl)amino]but-2-enoate is sourced from PubChem (CID 80549345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).