dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate

C12H12O4S2 — CID 134890371

IUPACdimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
SMILESCOC(=O)C1SSC(C(=O)OC)c2ccccc21
InChIInChI=1S/C12H12O4S2/c1-15-11(13)9-7-5-3-4-6-8(7)10(18-17-9)12(14)16-2/h3-6,9-10H,1-2H3
InChIKeyQUTCBAMSCGWCRP-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.51
Rot. Bonds2

About dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate

dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate (PubChem CID 134890371) has the molecular formula C12H12O4S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
PubChem CID134890371
Molecular FormulaC12H12O4S2
Molecular Weight284.36 g/mol
Exact Mass284.02
IUPAC Namedimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
SMILESCOC(=O)C1SSC(C(=O)OC)c2ccccc21
InChIInChI=1S/C12H12O4S2/c1-15-11(13)9-7-5-3-4-6-8(7)10(18-17-9)12(14)16-2/h3-6,9-10H,1-2H3
InChIKeyQUTCBAMSCGWCRP-UHFFFAOYSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate 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 (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 14295972
methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate
CID 95212351
methyl (3R)-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 92859901
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
CID 134853900
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
methyl 1,3-benzodithiole-2-carboxylate
CID 11020212
methyl 2-methyl-9H-fluorene-9-carboxylate
CID 139254055
methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
CID 159601219
methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate
CID 102419080
dimethyl 13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 102242359

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate?
The IUPAC name of dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate (CID 134890371) is dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate?
The canonical SMILES for dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate is COC(=O)C1SSC(C(=O)OC)c2ccccc21.
What is the InChIKey of dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate?
The InChIKey is QUTCBAMSCGWCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S2/c1-15-11(13)9-7-5-3-4-6-8(7)10(18-17-9)12(14)16-2/h3-6,9-10H,1-2H3.
What are the key properties of dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate?
dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate has a molecular weight of 284.36 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate is sourced from PubChem (CID 134890371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).