dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate

C20H14O8S4 — CID 11191448

IUPACdimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC#CC#CC=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C20H14O8S4/c1-25-17(21)13-14(18(22)26-2)30-11(29-13)9-7-5-6-8-10-12-31-15(19(23)27-3)16(32-12)20(24)28-4/h9-10H,1-4H3
InChIKeyIHNGNIWLXWTQIV-UHFFFAOYSA-N
MW510.59 g/mol
LogP2.75
Rot. Bonds4

About dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 11191448) has the molecular formula C20H14O8S4 and a molecular weight of 510.59 g/mol. Its IUPAC name is dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID11191448
Molecular FormulaC20H14O8S4
Molecular Weight510.59 g/mol
Exact Mass509.96
IUPAC Namedimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC#CC#CC=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C20H14O8S4/c1-25-17(21)13-14(18(22)26-2)30-11(29-13)9-7-5-6-8-10-12-31-15(19(23)27-3)16(32-12)20(24)28-4/h9-10H,1-4H3
InChIKeyIHNGNIWLXWTQIV-UHFFFAOYSA-N
XLogP2.75
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_one_A(1)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate (CID 11191448) is dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC#CC#CC=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.
What is the InChIKey of dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is IHNGNIWLXWTQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O8S4/c1-25-17(21)13-14(18(22)26-2)30-11(29-13)9-7-5-6-8-10-12-31-15(19(23)27-3)16(32-12)20(24)28-4/h9-10H,1-4H3.
What are the key properties of dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 510.59 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 11191448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).