ethoxymethanedithioic acid;hexadecane;zinc

C19H39OS2Zn- — CID 87550227

IUPACethoxymethanedithioic acid;hexadecane;zinc
SMILESCCOC(=S)S.[CH2-]CCCCCCCCCCCCCCC.[Zn]
InChIInChI=1S/C16H33.C3H6OS2.Zn/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-2-4-3(5)6;/h1,3-16H2,2H3;2H2,1H3,(H,5,6);/q-1;;
InChIKeyMZYZNPGKKDOWCK-UHFFFAOYSA-N
MW413.04 g/mol
LogP7.54
Rot. Bonds14

About ethoxymethanedithioic acid;hexadecane;zinc

ethoxymethanedithioic acid;hexadecane;zinc (PubChem CID 87550227) has the molecular formula C19H39OS2Zn- and a molecular weight of 413.04 g/mol. Its IUPAC name is ethoxymethanedithioic acid;hexadecane;zinc.

Molecular Properties

Compound Nameethoxymethanedithioic acid;hexadecane;zinc
PubChem CID87550227
Molecular FormulaC19H39OS2Zn-
Molecular Weight413.04 g/mol
Exact Mass411.17
IUPAC Nameethoxymethanedithioic acid;hexadecane;zinc
SMILESCCOC(=S)S.[CH2-]CCCCCCCCCCCCCCC.[Zn]
InChIInChI=1S/C16H33.C3H6OS2.Zn/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-2-4-3(5)6;/h1,3-16H2,2H3;2H2,1H3,(H,5,6);/q-1;;
InChIKeyMZYZNPGKKDOWCK-UHFFFAOYSA-N
XLogP7.54
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.04
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

zinc;carbamodithioic acid;bis(octane)
CID 159990325
CID 131880811
CID 131880811
bis(ethoxymethanedithioic acid);sulfane
CID 88801631
bis(ethoxymethanedithioic acid);ruthenium(2+)
CID 50910321
bis(octane);zinc
CID 175041964
dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
CID 162340121
CID 162340121
sodium;ethoxymethanedithioic acid;hydride
CID 173025447
CID 87972145
CID 87972145
heptadecane
CID 156905849
octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 174708790
sodium;dodecoxymethanedithioic acid;hydride
CID 173370356

Frequently Asked Questions

What is the IUPAC name of ethoxymethanedithioic acid;hexadecane;zinc?
The IUPAC name of ethoxymethanedithioic acid;hexadecane;zinc (CID 87550227) is ethoxymethanedithioic acid;hexadecane;zinc.
What is the SMILES notation for ethoxymethanedithioic acid;hexadecane;zinc?
The canonical SMILES for ethoxymethanedithioic acid;hexadecane;zinc is CCOC(=S)S.[CH2-]CCCCCCCCCCCCCCC.[Zn].
What is the InChIKey of ethoxymethanedithioic acid;hexadecane;zinc?
The InChIKey is MZYZNPGKKDOWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33.C3H6OS2.Zn/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-2-4-3(5)6;/h1,3-16H2,2H3;2H2,1H3,(H,5,6);/q-1;;.
What are the key properties of ethoxymethanedithioic acid;hexadecane;zinc?
ethoxymethanedithioic acid;hexadecane;zinc has a molecular weight of 413.04 g/mol, XLogP of 7.54, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethanedithioic acid;hexadecane;zinc is sourced from PubChem (CID 87550227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).