(2,6-dioxocyclohexylidene)methanethiolate;gold(1+)

C7H7AuO2S — CID 59101986

IUPAC(2,6-dioxocyclohexylidene)methanethiolate;gold(1+)
SMILESO=C1CCCC(=O)C1=C[S-].[Au+]
InChIInChI=1S/C7H8O2S.Au/c8-6-2-1-3-7(9)5(6)4-10;/h4,10H,1-3H2;/q;+1/p-1
InChIKeyWKJAXOWNFIHVPQ-UHFFFAOYSA-M
MW352.17 g/mol
LogP0.74
Rot. Bonds

About (2,6-dioxocyclohexylidene)methanethiolate;gold(1+)

(2,6-dioxocyclohexylidene)methanethiolate;gold(1+) (PubChem CID 59101986) has the molecular formula C7H7AuO2S and a molecular weight of 352.17 g/mol. Its IUPAC name is (2,6-dioxocyclohexylidene)methanethiolate;gold(1+).

Molecular Properties

Compound Name(2,6-dioxocyclohexylidene)methanethiolate;gold(1+)
PubChem CID59101986
Molecular FormulaC7H7AuO2S
Molecular Weight352.17 g/mol
Exact Mass351.98
IUPAC Name(2,6-dioxocyclohexylidene)methanethiolate;gold(1+)
SMILESO=C1CCCC(=O)C1=C[S-].[Au+]
InChIInChI=1S/C7H8O2S.Au/c8-6-2-1-3-7(9)5(6)4-10;/h4,10H,1-3H2;/q;+1/p-1
InChIKeyWKJAXOWNFIHVPQ-UHFFFAOYSA-M
XLogP0.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dioxocyclohexylidene)methanethiolate;gold(1+)?
The IUPAC name of (2,6-dioxocyclohexylidene)methanethiolate;gold(1+) (CID 59101986) is (2,6-dioxocyclohexylidene)methanethiolate;gold(1+).
What is the SMILES notation for (2,6-dioxocyclohexylidene)methanethiolate;gold(1+)?
The canonical SMILES for (2,6-dioxocyclohexylidene)methanethiolate;gold(1+) is O=C1CCCC(=O)C1=C[S-].[Au+].
What is the InChIKey of (2,6-dioxocyclohexylidene)methanethiolate;gold(1+)?
The InChIKey is WKJAXOWNFIHVPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O2S.Au/c8-6-2-1-3-7(9)5(6)4-10;/h4,10H,1-3H2;/q;+1/p-1.
What are the key properties of (2,6-dioxocyclohexylidene)methanethiolate;gold(1+)?
(2,6-dioxocyclohexylidene)methanethiolate;gold(1+) has a molecular weight of 352.17 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dioxocyclohexylidene)methanethiolate;gold(1+) is sourced from PubChem (CID 59101986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).