1-ethoxyethoxymethanedithioic acid

C5H10O2S2 — CID 86745249

IUPAC1-ethoxyethoxymethanedithioic acid
SMILESCCOC(C)OC(=S)S
InChIInChI=1S/C5H10O2S2/c1-3-6-4(2)7-5(8)9/h4H,3H2,1-2H3,(H,8,9)
InChIKeyGTXMHBQLNGAIJV-UHFFFAOYSA-N
MW166.27 g/mol
LogP1.60
Rot. Bonds3

About 1-ethoxyethoxymethanedithioic acid

1-ethoxyethoxymethanedithioic acid (PubChem CID 86745249) has the molecular formula C5H10O2S2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 1-ethoxyethoxymethanedithioic acid.

Molecular Properties

Compound Name1-ethoxyethoxymethanedithioic acid
PubChem CID86745249
Molecular FormulaC5H10O2S2
Molecular Weight166.27 g/mol
Exact Mass166.01
IUPAC Name1-ethoxyethoxymethanedithioic acid
SMILESCCOC(C)OC(=S)S
InChIInChI=1S/C5H10O2S2/c1-3-6-4(2)7-5(8)9/h4H,3H2,1-2H3,(H,8,9)
InChIKeyGTXMHBQLNGAIJV-UHFFFAOYSA-N
XLogP1.60
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methoxyethoxymethanedithioic acid
CID 175134859
1,1-diethoxyethane
CID 7765
1-ethoxyethyl 2,2-bis(sulfanyl)acetate
CID 22183059
1,1-diethoxyethane;sulfane
CID 87563963
1,1-diethoxyethane;stannane
CID 87529398
carbonic acid;1,1-diethoxyethane
CID 87827362
bis(1-ethoxyethyl) decanedioate
CID 87368848
1-ethoxy-1-[1-(1-ethoxyethoxymethoxy)ethoxymethoxy]ethane
CID 161169297
ethoxymethanedithioic acid
CID 8823
1,1-diethoxyethane;N-methylmethanamine
CID 90073696
cyclopropane;1,1-diethoxyethane
CID 67020569
sodium;azane;hydride;propan-2-yloxymethanedithioic acid
CID 174488756

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethoxymethanedithioic acid?
The IUPAC name of 1-ethoxyethoxymethanedithioic acid (CID 86745249) is 1-ethoxyethoxymethanedithioic acid.
What is the SMILES notation for 1-ethoxyethoxymethanedithioic acid?
The canonical SMILES for 1-ethoxyethoxymethanedithioic acid is CCOC(C)OC(=S)S.
What is the InChIKey of 1-ethoxyethoxymethanedithioic acid?
The InChIKey is GTXMHBQLNGAIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S2/c1-3-6-4(2)7-5(8)9/h4H,3H2,1-2H3,(H,8,9).
What are the key properties of 1-ethoxyethoxymethanedithioic acid?
1-ethoxyethoxymethanedithioic acid has a molecular weight of 166.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethoxymethanedithioic acid is sourced from PubChem (CID 86745249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).