cobalt;cyclopenta-1,3-diene;(E)-3-methoxy-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-ene-1,2-dithiolate

C13H13CoO4S3-3 — CID 11986854

IUPACcobalt;cyclopenta-1,3-diene;(E)-3-methoxy-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-ene-1,2-dithiolate
SMILESCOC(=O)/C=C\S/C([S-])=C(/[S-])C(=O)OC.[Co].c1cc[cH-]c1
InChIInChI=1S/C8H10O4S3.C5H5.Co/c1-11-5(9)3-4-15-8(14)6(13)7(10)12-2;1-2-4-5-3-1;/h3-4,13-14H,1-2H3;1-5H;/q;-1;/p-2/b4-3-,8-6+;;
InChIKeyUMPRVAGSFISVMG-NNZXMICFSA-L
MW388.38 g/mol
LogP2.25
Rot. Bonds4

About cobalt;cyclopenta-1,3-diene;(E)-3-methoxy-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-ene-1,2-dithiolate

cobalt;cyclopenta-1,3-diene;(E)-3-methoxy-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-ene-1,2-dithiolate (PubChem CID 11986854) has the molecular formula C13H13CoO4S3-3 and a molecular weight of 388.38 g/mol. Its IUPAC name is cobalt;cyclopenta-1,3-diene;(E)-3-methoxy-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-ene-1,2-dithiolate.

Molecular Properties

Compound Namecobalt;cyclopenta-1,3-diene;(E)-3-methoxy-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-ene-1,2-dithiolate
PubChem CID11986854
Molecular FormulaC13H13CoO4S3-3
Molecular Weight388.38 g/mol
Exact Mass387.93
IUPAC Namecobalt;cyclopenta-1,3-diene;(E)-3-methoxy-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-ene-1,2-dithiolate
SMILESCOC(=O)/C=C\S/C([S-])=C(/[S-])C(=O)OC.[Co].c1cc[cH-]c1
InChIInChI=1S/C8H10O4S3.C5H5.Co/c1-11-5(9)3-4-15-8(14)6(13)7(10)12-2;1-2-4-5-3-1;/h3-4,13-14H,1-2H3;1-5H;/q;-1;/p-2/b4-3-,8-6+;;
InChIKeyUMPRVAGSFISVMG-NNZXMICFSA-L
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-2,3-bis(sulfanyl)prop-2-enoate
CID 6914069
carbon monoxide;cyclopenta-1,3-diene;iron;manganese(2+);methyl prop-2-enoate
CID 139264486
methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate
CID 132572730
CID 11372560
CID 11372560
CID 160615105
CID 160615105
methyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate
CID 19374726
methyl 3-thiocyanatoprop-2-enoate
CID 54493554
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
cyclohexane;(Z)-1,4-dimethoxy-1,4-dioxobut-2-ene-2,3-dithiolate;ruthenium(2+)
CID 23232184
methyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate
CID 107770131
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (Z)-3-[(1R)-2-cyclohexyliminocyclopentanecarbothioyl]sulfanylprop-2-enoate
CID 92528781

Frequently Asked Questions

What is the IUPAC name of cobalt;cyclopenta-1,3-diene;(E)-3-methoxy-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-ene-1,2-dithiolate?
The IUPAC name of cobalt;cyclopenta-1,3-diene;(E)-3-methoxy-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-ene-1,2-dithiolate (CID 11986854) is cobalt;cyclopenta-1,3-diene;(E)-3-methoxy-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-ene-1,2-dithiolate.
What is the SMILES notation for cobalt;cyclopenta-1,3-diene;(E)-3-methoxy-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-ene-1,2-dithiolate?
The canonical SMILES for cobalt;cyclopenta-1,3-diene;(E)-3-methoxy-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-ene-1,2-dithiolate is COC(=O)/C=C\S/C([S-])=C(/[S-])C(=O)OC.[Co].c1cc[cH-]c1.
What is the InChIKey of cobalt;cyclopenta-1,3-diene;(E)-3-methoxy-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-ene-1,2-dithiolate?
The InChIKey is UMPRVAGSFISVMG-NNZXMICFSA-L. The full InChI is InChI=1S/C8H10O4S3.C5H5.Co/c1-11-5(9)3-4-15-8(14)6(13)7(10)12-2;1-2-4-5-3-1;/h3-4,13-14H,1-2H3;1-5H;/q;-1;/p-2/b4-3-,8-6+;;.
What are the key properties of cobalt;cyclopenta-1,3-diene;(E)-3-methoxy-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-ene-1,2-dithiolate?
cobalt;cyclopenta-1,3-diene;(E)-3-methoxy-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-ene-1,2-dithiolate has a molecular weight of 388.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;cyclopenta-1,3-diene;(E)-3-methoxy-1-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-ene-1,2-dithiolate is sourced from PubChem (CID 11986854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).