dimethyl 2-(5-oxothiolan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

C11H10O5S3 — CID 11834120

IUPACdimethyl 2-(5-oxothiolan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2CCC(=O)S2)S1
InChIInChI=1S/C11H10O5S3/c1-15-9(13)7-8(10(14)16-2)19-11(18-7)5-3-4-6(12)17-5/h3-4H2,1-2H3
InChIKeyHRWDJOYPRWDUJW-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.25
Rot. Bonds2

About dimethyl 2-(5-oxothiolan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(5-oxothiolan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 11834120) has the molecular formula C11H10O5S3 and a molecular weight of 318.40 g/mol. Its IUPAC name is dimethyl 2-(5-oxothiolan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(5-oxothiolan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID11834120
Molecular FormulaC11H10O5S3
Molecular Weight318.40 g/mol
Exact Mass317.97
IUPAC Namedimethyl 2-(5-oxothiolan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2CCC(=O)S2)S1
InChIInChI=1S/C11H10O5S3/c1-15-9(13)7-8(10(14)16-2)19-11(18-7)5-3-4-6(12)17-5/h3-4H2,1-2H3
InChIKeyHRWDJOYPRWDUJW-UHFFFAOYSA-N
XLogP2.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10962098
Dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10984168
Trimethyl 2-prop-2-enyl-1,3-dithiole-2,4,5-tricarboxylate
CID 14954560

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5-oxothiolan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(5-oxothiolan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 11834120) is dimethyl 2-(5-oxothiolan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(5-oxothiolan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(5-oxothiolan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2CCC(=O)S2)S1.
What is the InChIKey of dimethyl 2-(5-oxothiolan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is HRWDJOYPRWDUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5S3/c1-15-9(13)7-8(10(14)16-2)19-11(18-7)5-3-4-6(12)17-5/h3-4H2,1-2H3.
What are the key properties of dimethyl 2-(5-oxothiolan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(5-oxothiolan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 318.40 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5-oxothiolan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 11834120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).