bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel

C16H12NiO8S8-4 — CID 134868916

IUPACbis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel
SMILESCOC(=O)C1=C(C(=O)OC)SC([S-])=C([S-])S1.COC(=O)C1=C(C(=O)OC)SC([S-])=C([S-])S1.[Ni]
InChIInChI=1S/2C8H8O4S4.Ni/c2*1-11-5(9)3-4(6(10)12-2)16-8(14)7(13)15-3;/h2*13-14H,1-2H3;/p-4
InChIKeyAAPPSRRVIOYHMY-UHFFFAOYSA-J
MW647.49 g/mol
LogP2.49
Rot. Bonds4

About bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel

bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel (PubChem CID 134868916) has the molecular formula C16H12NiO8S8-4 and a molecular weight of 647.49 g/mol. Its IUPAC name is bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel.

Molecular Properties

Compound Namebis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel
PubChem CID134868916
Molecular FormulaC16H12NiO8S8-4
Molecular Weight647.49 g/mol
Exact Mass645.77
IUPAC Namebis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel
SMILESCOC(=O)C1=C(C(=O)OC)SC([S-])=C([S-])S1.COC(=O)C1=C(C(=O)OC)SC([S-])=C([S-])S1.[Ni]
InChIInChI=1S/2C8H8O4S4.Ni/c2*1-11-5(9)3-4(6(10)12-2)16-8(14)7(13)15-3;/h2*13-14H,1-2H3;/p-4
InChIKeyAAPPSRRVIOYHMY-UHFFFAOYSA-J
XLogP2.49
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl thiirene-2,3-dicarboxylate
CID 71322546
dimethyl 2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10984168
dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11191448
dimethyl 2-[4-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101355998
dimethyl 2-([1,3]dithiolo[4,5-c]furan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 15314866
dimethyl 2-(5,6-dihydro-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11733861
dimethyl 2-[2-[5-[1,2-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]furan-2-yl]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102045378
dimethyl 2-[2-[5-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101230705
methyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-[4-[[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methoxycarbonyl-1,3-dithiol-4-yl]sulfanyl]butylsulfanyl]-1,3-dithiole-4-carboxylate
CID 10101224
methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 12007614
dimethyl 2-[4,5-bis(2-isocyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 159507392
sodium 4-methoxycarbonylbenzenethiolate
CID 102377874

Frequently Asked Questions

What is the IUPAC name of bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel?
The IUPAC name of bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel (CID 134868916) is bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel.
What is the SMILES notation for bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel?
The canonical SMILES for bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel is COC(=O)C1=C(C(=O)OC)SC([S-])=C([S-])S1.COC(=O)C1=C(C(=O)OC)SC([S-])=C([S-])S1.[Ni].
What is the InChIKey of bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel?
The InChIKey is AAPPSRRVIOYHMY-UHFFFAOYSA-J. The full InChI is InChI=1S/2C8H8O4S4.Ni/c2*1-11-5(9)3-4(6(10)12-2)16-8(14)7(13)15-3;/h2*13-14H,1-2H3;/p-4.
What are the key properties of bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel?
bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel has a molecular weight of 647.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel is sourced from PubChem (CID 134868916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).