dimethyl thiazepine-3,4-dicarboxylate

C9H9NO4S — CID 167153741

IUPACdimethyl thiazepine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC=CSN=C1C(=O)OC
InChIInChI=1S/C9H9NO4S/c1-13-8(11)6-4-3-5-15-10-7(6)9(12)14-2/h3-5H,1-2H3
InChIKeyTVHQQSCYICTRRH-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.88
Rot. Bonds2

About dimethyl thiazepine-3,4-dicarboxylate

dimethyl thiazepine-3,4-dicarboxylate (PubChem CID 167153741) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is dimethyl thiazepine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl thiazepine-3,4-dicarboxylate
PubChem CID167153741
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Namedimethyl thiazepine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC=CSN=C1C(=O)OC
InChIInChI=1S/C9H9NO4S/c1-13-8(11)6-4-3-5-15-10-7(6)9(12)14-2/h3-5H,1-2H3
InChIKeyTVHQQSCYICTRRH-UHFFFAOYSA-N
XLogP0.88
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate
CID 54708782
dimethyl thiophene-3,4-dicarboxylate
CID 58401193
methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate
CID 167443583
methyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate
CID 54495710
dimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate
CID 143220764
methyl 2,6-diamino-1,3-benzothiazole-5-carboxylate
CID 84725218
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 10965121
trimethyl 1,1-dimethoxy-1lambda5-phosphacyclohexa-1,3,5-triene-2,3,6-tricarboxylate
CID 13496748
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 6-amino-2-nitropyridine-3-carboxylate
CID 150527246
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of dimethyl thiazepine-3,4-dicarboxylate?
The IUPAC name of dimethyl thiazepine-3,4-dicarboxylate (CID 167153741) is dimethyl thiazepine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl thiazepine-3,4-dicarboxylate?
The canonical SMILES for dimethyl thiazepine-3,4-dicarboxylate is COC(=O)C1=CC=CSN=C1C(=O)OC.
What is the InChIKey of dimethyl thiazepine-3,4-dicarboxylate?
The InChIKey is TVHQQSCYICTRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-13-8(11)6-4-3-5-15-10-7(6)9(12)14-2/h3-5H,1-2H3.
What are the key properties of dimethyl thiazepine-3,4-dicarboxylate?
dimethyl thiazepine-3,4-dicarboxylate has a molecular weight of 227.24 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl thiazepine-3,4-dicarboxylate is sourced from PubChem (CID 167153741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).