dimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate

C9H12O4S2 — CID 142768836

IUPACdimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CSC=CSC1
InChIInChI=1S/C9H12O4S2/c1-12-7(10)9(8(11)13-2)5-14-3-4-15-6-9/h3-4H,5-6H2,1-2H3
InChIKeyOOCGCDHXIRPVBT-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.27
Rot. Bonds2

About dimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate

dimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate (PubChem CID 142768836) has the molecular formula C9H12O4S2 and a molecular weight of 248.32 g/mol. Its IUPAC name is dimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate
PubChem CID142768836
Molecular FormulaC9H12O4S2
Molecular Weight248.32 g/mol
Exact Mass248.02
IUPAC Namedimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CSC=CSC1
InChIInChI=1S/C9H12O4S2/c1-12-7(10)9(8(11)13-2)5-14-3-4-15-6-9/h3-4H,5-6H2,1-2H3
InChIKeyOOCGCDHXIRPVBT-UHFFFAOYSA-N
XLogP1.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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dimethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
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methyl 3-ethenylthietane-3-carboxylate
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CID 79554685
methyl 4-hydroxythiane-4-carboxylate
CID 62214662
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Frequently Asked Questions

What is the IUPAC name of dimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate?
The IUPAC name of dimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate (CID 142768836) is dimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate?
The canonical SMILES for dimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CSC=CSC1.
What is the InChIKey of dimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate?
The InChIKey is OOCGCDHXIRPVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S2/c1-12-7(10)9(8(11)13-2)5-14-3-4-15-6-9/h3-4H,5-6H2,1-2H3.
What are the key properties of dimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate?
dimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate has a molecular weight of 248.32 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate is sourced from PubChem (CID 142768836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).