dodecoxymethanedithioic acid;undecoxymethanedithioic acid

C25H50O2S4 — CID 87409358

IUPACdodecoxymethanedithioic acid;undecoxymethanedithioic acid
SMILESCCCCCCCCCCCCOC(=S)S.CCCCCCCCCCCOC(=S)S
InChIInChI=1S/C13H26OS2.C12H24OS2/c1-2-3-4-5-6-7-8-9-10-11-12-14-13(15)16;1-2-3-4-5-6-7-8-9-10-11-13-12(14)15/h2-12H2,1H3,(H,15,16);2-11H2,1H3,(H,14,15)
InChIKeyUUDHLUGFYHREHC-UHFFFAOYSA-N
MW510.94 g/mol
LogP9.89
Rot. Bonds21

About dodecoxymethanedithioic acid;undecoxymethanedithioic acid

dodecoxymethanedithioic acid;undecoxymethanedithioic acid (PubChem CID 87409358) has the molecular formula C25H50O2S4 and a molecular weight of 510.94 g/mol. Its IUPAC name is dodecoxymethanedithioic acid;undecoxymethanedithioic acid.

Molecular Properties

Compound Namedodecoxymethanedithioic acid;undecoxymethanedithioic acid
PubChem CID87409358
Molecular FormulaC25H50O2S4
Molecular Weight510.94 g/mol
Exact Mass510.27
IUPAC Namedodecoxymethanedithioic acid;undecoxymethanedithioic acid
SMILESCCCCCCCCCCCCOC(=S)S.CCCCCCCCCCCOC(=S)S
InChIInChI=1S/C13H26OS2.C12H24OS2/c1-2-3-4-5-6-7-8-9-10-11-12-14-13(15)16;1-2-3-4-5-6-7-8-9-10-11-13-12(14)15/h2-12H2,1H3,(H,15,16);2-11H2,1H3,(H,14,15)
InChIKeyUUDHLUGFYHREHC-UHFFFAOYSA-N
XLogP9.89
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.94
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 87972145
CID 87972145
sodium;dodecoxymethanedithioic acid;hydride
CID 173370356
calcium;butoxymethanedithioic acid;hydride
CID 173442028
butoxymethanedithioic acid;propanoic acid
CID 174237104
carbamothioic S-acid;O-hexyl carbamothioate
CID 87854692
O-tridecyl ethanethioate
CID 140979354
O-dodecyl heptanethioate
CID 140990759
O-heptadecyl pentanethioate
CID 139806129
sodium;bis(O-hexyl carbamothioate);hydride
CID 173450210
sodium;bis(O-dodecyl carbamothioate);hydride
CID 175497862
O-undecyl N-methylcarbamothioate
CID 3037483
O-heptyl N-methylcarbamothioate
CID 122425095

Frequently Asked Questions

What is the IUPAC name of dodecoxymethanedithioic acid;undecoxymethanedithioic acid?
The IUPAC name of dodecoxymethanedithioic acid;undecoxymethanedithioic acid (CID 87409358) is dodecoxymethanedithioic acid;undecoxymethanedithioic acid.
What is the SMILES notation for dodecoxymethanedithioic acid;undecoxymethanedithioic acid?
The canonical SMILES for dodecoxymethanedithioic acid;undecoxymethanedithioic acid is CCCCCCCCCCCCOC(=S)S.CCCCCCCCCCCOC(=S)S.
What is the InChIKey of dodecoxymethanedithioic acid;undecoxymethanedithioic acid?
The InChIKey is UUDHLUGFYHREHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS2.C12H24OS2/c1-2-3-4-5-6-7-8-9-10-11-12-14-13(15)16;1-2-3-4-5-6-7-8-9-10-11-13-12(14)15/h2-12H2,1H3,(H,15,16);2-11H2,1H3,(H,14,15).
What are the key properties of dodecoxymethanedithioic acid;undecoxymethanedithioic acid?
dodecoxymethanedithioic acid;undecoxymethanedithioic acid has a molecular weight of 510.94 g/mol, XLogP of 9.89, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecoxymethanedithioic acid;undecoxymethanedithioic acid is sourced from PubChem (CID 87409358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).