cobalt(3+);bis(4-methylbenzene-1,2-dithiolate)

C14H12CoS4- — CID 5247358

IUPACcobalt(3+);bis(4-methylbenzene-1,2-dithiolate)
SMILESCc1ccc([S-])c([S-])c1.Cc1ccc([S-])c([S-])c1.[Co+3]
InChIInChI=1S/2C7H8S2.Co/c2*1-5-2-3-6(8)7(9)4-5;/h2*2-4,8-9H,1H3;/q;;+3/p-4
InChIKeyMFDQGKMGIOBVRA-UHFFFAOYSA-J
MW367.45 g/mol
LogP3.61
Rot. Bonds

About cobalt(3+);bis(4-methylbenzene-1,2-dithiolate)

cobalt(3+);bis(4-methylbenzene-1,2-dithiolate) (PubChem CID 5247358) has the molecular formula C14H12CoS4- and a molecular weight of 367.45 g/mol. Its IUPAC name is cobalt(3+);bis(4-methylbenzene-1,2-dithiolate).

Molecular Properties

Compound Namecobalt(3+);bis(4-methylbenzene-1,2-dithiolate)
PubChem CID5247358
Molecular FormulaC14H12CoS4-
Molecular Weight367.45 g/mol
Exact Mass366.92
IUPAC Namecobalt(3+);bis(4-methylbenzene-1,2-dithiolate)
SMILESCc1ccc([S-])c([S-])c1.Cc1ccc([S-])c([S-])c1.[Co+3]
InChIInChI=1S/2C7H8S2.Co/c2*1-5-2-3-6(8)7(9)4-5;/h2*2-4,8-9H,1H3;/q;;+3/p-4
InChIKeyMFDQGKMGIOBVRA-UHFFFAOYSA-J
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cobalt(3+);bis(4-methylbenzene-1,2-dithiolate)?
The IUPAC name of cobalt(3+);bis(4-methylbenzene-1,2-dithiolate) (CID 5247358) is cobalt(3+);bis(4-methylbenzene-1,2-dithiolate).
What is the SMILES notation for cobalt(3+);bis(4-methylbenzene-1,2-dithiolate)?
The canonical SMILES for cobalt(3+);bis(4-methylbenzene-1,2-dithiolate) is Cc1ccc([S-])c([S-])c1.Cc1ccc([S-])c([S-])c1.[Co+3].
What is the InChIKey of cobalt(3+);bis(4-methylbenzene-1,2-dithiolate)?
The InChIKey is MFDQGKMGIOBVRA-UHFFFAOYSA-J. The full InChI is InChI=1S/2C7H8S2.Co/c2*1-5-2-3-6(8)7(9)4-5;/h2*2-4,8-9H,1H3;/q;;+3/p-4.
What are the key properties of cobalt(3+);bis(4-methylbenzene-1,2-dithiolate)?
cobalt(3+);bis(4-methylbenzene-1,2-dithiolate) has a molecular weight of 367.45 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);bis(4-methylbenzene-1,2-dithiolate) is sourced from PubChem (CID 5247358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).