dimethyl 9-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4a,9a-dihydroindeno[1,2-b][1,4]dithiine-2,3-dicarboxylate

C22H18O8S4 — CID 171976324

IUPACdimethyl 9-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4a,9a-dihydroindeno[1,2-b][1,4]dithiine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2c3ccccc3C3SC(C(=O)OC)=C(C(=O)OC)SC23)S1
InChIInChI=1S/C22H18O8S4/c1-27-18(23)14-15(19(24)28-2)32-13-11(9-7-5-6-8-10(9)12(13)31-14)22-33-16(20(25)29-3)17(34-22)21(26)30-4/h5-8,12-13H,1-4H3
InChIKeyXKYBVMXDNFRORD-UHFFFAOYSA-N
MW538.65 g/mol
LogP3.85
Rot. Bonds4

About dimethyl 9-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4a,9a-dihydroindeno[1,2-b][1,4]dithiine-2,3-dicarboxylate

dimethyl 9-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4a,9a-dihydroindeno[1,2-b][1,4]dithiine-2,3-dicarboxylate (PubChem CID 171976324) has the molecular formula C22H18O8S4 and a molecular weight of 538.65 g/mol. Its IUPAC name is dimethyl 9-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4a,9a-dihydroindeno[1,2-b][1,4]dithiine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4a,9a-dihydroindeno[1,2-b][1,4]dithiine-2,3-dicarboxylate
PubChem CID171976324
Molecular FormulaC22H18O8S4
Molecular Weight538.65 g/mol
Exact Mass537.99
IUPAC Namedimethyl 9-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4a,9a-dihydroindeno[1,2-b][1,4]dithiine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2c3ccccc3C3SC(C(=O)OC)=C(C(=O)OC)SC23)S1
InChIInChI=1S/C22H18O8S4/c1-27-18(23)14-15(19(24)28-2)32-13-11(9-7-5-6-8-10(9)12(13)31-14)22-33-16(20(25)29-3)17(34-22)21(26)30-4/h5-8,12-13H,1-4H3
InChIKeyXKYBVMXDNFRORD-UHFFFAOYSA-N
XLogP3.85
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 9-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4a,9a-dihydroindeno[1,2-b][1,4]dithiine-2,3-dicarboxylate?
The IUPAC name of dimethyl 9-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4a,9a-dihydroindeno[1,2-b][1,4]dithiine-2,3-dicarboxylate (CID 171976324) is dimethyl 9-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4a,9a-dihydroindeno[1,2-b][1,4]dithiine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 9-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4a,9a-dihydroindeno[1,2-b][1,4]dithiine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 9-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4a,9a-dihydroindeno[1,2-b][1,4]dithiine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2c3ccccc3C3SC(C(=O)OC)=C(C(=O)OC)SC23)S1.
What is the InChIKey of dimethyl 9-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4a,9a-dihydroindeno[1,2-b][1,4]dithiine-2,3-dicarboxylate?
The InChIKey is XKYBVMXDNFRORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O8S4/c1-27-18(23)14-15(19(24)28-2)32-13-11(9-7-5-6-8-10(9)12(13)31-14)22-33-16(20(25)29-3)17(34-22)21(26)30-4/h5-8,12-13H,1-4H3.
What are the key properties of dimethyl 9-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4a,9a-dihydroindeno[1,2-b][1,4]dithiine-2,3-dicarboxylate?
dimethyl 9-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4a,9a-dihydroindeno[1,2-b][1,4]dithiine-2,3-dicarboxylate has a molecular weight of 538.65 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4a,9a-dihydroindeno[1,2-b][1,4]dithiine-2,3-dicarboxylate is sourced from PubChem (CID 171976324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).