ethoxymethanedithioate;gold(1+);15-phenyl-12-thia-15-phosphoniatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,13-heptaene

C23H19AuOPS3+ — CID 163254540

IUPACethoxymethanedithioate;gold(1+);15-phenyl-12-thia-15-phosphoniatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,13-heptaene
SMILESCCOC(=S)[S-].[Au+].c1ccc([PH+]2c3cscc3-c3cccc4cccc2c34)cc1
InChIInChI=1S/C20H13PS.C3H6OS2.Au/c1-2-8-15(9-3-1)21-18-11-5-7-14-6-4-10-16(20(14)18)17-12-22-13-19(17)21;1-2-4-3(5)6;/h1-13H;2H2,1H3,(H,5,6);/q;;+1
InChIKeyUHNYWEMSYZHXAZ-UHFFFAOYSA-N
MW635.55 g/mol
LogP5.22
Rot. Bonds2

About ethoxymethanedithioate;gold(1+);15-phenyl-12-thia-15-phosphoniatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,13-heptaene

ethoxymethanedithioate;gold(1+);15-phenyl-12-thia-15-phosphoniatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,13-heptaene (PubChem CID 163254540) has the molecular formula C23H19AuOPS3+ and a molecular weight of 635.55 g/mol. Its IUPAC name is ethoxymethanedithioate;gold(1+);15-phenyl-12-thia-15-phosphoniatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,13-heptaene.

Molecular Properties

Compound Nameethoxymethanedithioate;gold(1+);15-phenyl-12-thia-15-phosphoniatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,13-heptaene
PubChem CID163254540
Molecular FormulaC23H19AuOPS3+
Molecular Weight635.55 g/mol
Exact Mass635.00
IUPAC Nameethoxymethanedithioate;gold(1+);15-phenyl-12-thia-15-phosphoniatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,13-heptaene
SMILESCCOC(=S)[S-].[Au+].c1ccc([PH+]2c3cscc3-c3cccc4cccc2c34)cc1
InChIInChI=1S/C20H13PS.C3H6OS2.Au/c1-2-8-15(9-3-1)21-18-11-5-7-14-6-4-10-16(20(14)18)17-12-22-13-19(17)21;1-2-4-3(5)6;/h1-13H;2H2,1H3,(H,5,6);/q;;+1
InChIKeyUHNYWEMSYZHXAZ-UHFFFAOYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 157091532
CID 157091532
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tris(ethoxymethanedithioate);nickel(3+)
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bis(ethoxymethanedithioate);platinum-191(2+)
CID 10048477
copper bis(ethoxymethanedithioate)
CID 13403244
ethyl fluoranthene-2-carboxylate
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ethoxy(phenylmethoxy)methanethione
CID 87556980
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
fluoranthene
CID 139203734
ethyl 4-(2-aminonaphthalen-1-yl)thiophene-3-carboxylate
CID 175113076

Frequently Asked Questions

What is the IUPAC name of ethoxymethanedithioate;gold(1+);15-phenyl-12-thia-15-phosphoniatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,13-heptaene?
The IUPAC name of ethoxymethanedithioate;gold(1+);15-phenyl-12-thia-15-phosphoniatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,13-heptaene (CID 163254540) is ethoxymethanedithioate;gold(1+);15-phenyl-12-thia-15-phosphoniatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,13-heptaene.
What is the SMILES notation for ethoxymethanedithioate;gold(1+);15-phenyl-12-thia-15-phosphoniatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,13-heptaene?
The canonical SMILES for ethoxymethanedithioate;gold(1+);15-phenyl-12-thia-15-phosphoniatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,13-heptaene is CCOC(=S)[S-].[Au+].c1ccc([PH+]2c3cscc3-c3cccc4cccc2c34)cc1.
What is the InChIKey of ethoxymethanedithioate;gold(1+);15-phenyl-12-thia-15-phosphoniatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,13-heptaene?
The InChIKey is UHNYWEMSYZHXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13PS.C3H6OS2.Au/c1-2-8-15(9-3-1)21-18-11-5-7-14-6-4-10-16(20(14)18)17-12-22-13-19(17)21;1-2-4-3(5)6;/h1-13H;2H2,1H3,(H,5,6);/q;;+1.
What are the key properties of ethoxymethanedithioate;gold(1+);15-phenyl-12-thia-15-phosphoniatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,13-heptaene?
ethoxymethanedithioate;gold(1+);15-phenyl-12-thia-15-phosphoniatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,13-heptaene has a molecular weight of 635.55 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethanedithioate;gold(1+);15-phenyl-12-thia-15-phosphoniatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,13-heptaene is sourced from PubChem (CID 163254540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).