dimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate

C10H13NO4S — CID 54331823

IUPACdimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate
SMILESCOC(=O)C=C(/N=C1/CCCS1)C(=O)OC
InChIInChI=1S/C10H13NO4S/c1-14-9(12)6-7(10(13)15-2)11-8-4-3-5-16-8/h6H,3-5H2,1-2H3/b7-6?,11-8-
InChIKeySYWDSCWKXQJFGA-DSCYDKJTSA-N
MW243.28 g/mol
LogP1.14
Rot. Bonds3

About dimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate

dimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate (PubChem CID 54331823) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is dimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate
PubChem CID54331823
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Namedimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate
SMILESCOC(=O)C=C(/N=C1/CCCS1)C(=O)OC
InChIInChI=1S/C10H13NO4S/c1-14-9(12)6-7(10(13)15-2)11-8-4-3-5-16-8/h6H,3-5H2,1-2H3/b7-6?,11-8-
InChIKeySYWDSCWKXQJFGA-DSCYDKJTSA-N
XLogP1.14
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate 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

dimethyl (E)-2-[[(E)-but-2-enylidene]amino]but-2-enedioate
CID 11849971
dimethyl 2-chlorobut-2-enedioate
CID 29567
dimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate
CID 177437542
dimethyl 2-methylbut-2-enedioate
CID 12045
dimethyl (Z)-2-[(E)-oxolan-2-ylideneamino]oxybut-2-enedioate
CID 10243480
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
dimethyl (E)-2-(ethylamino)but-2-enedioate
CID 20644419
methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10466192
dimethyl 2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)but-2-enedioate
CID 3066700
dimethyl (Z)-2-methylsulfanylbut-2-enedioate
CID 13115070
dimethyl 2-trimethylsilylbut-2-enedioate
CID 74006532
methyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate
CID 54552539

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate?
The IUPAC name of dimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate (CID 54331823) is dimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate.
What is the SMILES notation for dimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate?
The canonical SMILES for dimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate is COC(=O)C=C(/N=C1/CCCS1)C(=O)OC.
What is the InChIKey of dimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate?
The InChIKey is SYWDSCWKXQJFGA-DSCYDKJTSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-14-9(12)6-7(10(13)15-2)11-8-4-3-5-16-8/h6H,3-5H2,1-2H3/b7-6?,11-8-.
What are the key properties of dimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate?
dimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate has a molecular weight of 243.28 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(thiolan-2-ylideneamino)but-2-enedioate is sourced from PubChem (CID 54331823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).