methyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate

C9H15NO4S — CID 103239273

IUPACmethyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H15NO4S/c1-14-9(11)2-5-10-8-3-6-15(12,13)7-4-8/h2,5,8,10H,3-4,6-7H2,1H3/b5-2+
InChIKeyKBDHZBFEFKQEBO-GORDUTHDSA-N
MW233.29 g/mol
LogP-0.16
Rot. Bonds3

About methyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate

methyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate (PubChem CID 103239273) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is methyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate
PubChem CID103239273
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Namemethyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H15NO4S/c1-14-9(11)2-5-10-8-3-6-15(12,13)7-4-8/h2,5,8,10H,3-4,6-7H2,1H3/b5-2+
InChIKeyKBDHZBFEFKQEBO-GORDUTHDSA-N
XLogP-0.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-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

methyl (E)-3-(2,3-dihydro-1H-inden-2-ylamino)prop-2-enoate
CID 107853787
methyl (E)-3-[(2,2-dimethyloxan-4-yl)amino]prop-2-enoate
CID 103261145
methyl (E)-3-[(1-methyl-6-oxopiperidin-3-yl)amino]prop-2-enoate
CID 103252994
methyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate
CID 43726170
methyl 2-cyclopropyl-2-[(1,1-dioxothian-4-yl)amino]acetate
CID 103239258
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
methyl (E)-3-[(3-methyloxan-4-yl)amino]prop-2-enoate
CID 130491766
methyl (E)-3-[(1-methyl-2-oxopyrrolidin-3-yl)amino]prop-2-enoate
CID 106257568
1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea
CID 115673028
dimethyl (E,4Z)-4-[(cyclopentylamino)methylidene]pent-2-enedioate
CID 15946192
methyl (Z)-3-(cyclohexanecarbonylamino)prop-2-enoate
CID 71117934
CID 160615105
CID 160615105

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate (CID 103239273) is methyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate is COC(=O)/C=C/NC1CCS(=O)(=O)CC1.
What is the InChIKey of methyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate?
The InChIKey is KBDHZBFEFKQEBO-GORDUTHDSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-14-9(11)2-5-10-8-3-6-15(12,13)7-4-8/h2,5,8,10H,3-4,6-7H2,1H3/b5-2+.
What are the key properties of methyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate?
methyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate has a molecular weight of 233.29 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1,1-dioxothian-4-yl)amino]prop-2-enoate is sourced from PubChem (CID 103239273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).