1,2-diethoxyethane;3H-dithiole

C9H18O2S2 — CID 157064365

IUPAC1,2-diethoxyethane;3H-dithiole
SMILESC1=CSSC1.CCOCCOCC
InChIInChI=1S/C6H14O2.C3H4S2/c1-3-7-5-6-8-4-2;1-2-4-5-3-1/h3-6H2,1-2H3;1-2H,3H2
InChIKeyABRVTTSQXOEKPJ-UHFFFAOYSA-N
MW222.37 g/mol
LogP2.95
Rot. Bonds5

About 1,2-diethoxyethane;3H-dithiole

1,2-diethoxyethane;3H-dithiole (PubChem CID 157064365) has the molecular formula C9H18O2S2 and a molecular weight of 222.37 g/mol. Its IUPAC name is 1,2-diethoxyethane;3H-dithiole.

Molecular Properties

Compound Name1,2-diethoxyethane;3H-dithiole
PubChem CID157064365
Molecular FormulaC9H18O2S2
Molecular Weight222.37 g/mol
Exact Mass222.07
IUPAC Name1,2-diethoxyethane;3H-dithiole
SMILESC1=CSSC1.CCOCCOCC
InChIInChI=1S/C6H14O2.C3H4S2/c1-3-7-5-6-8-4-2;1-2-4-5-3-1/h3-6H2,1-2H3;1-2H,3H2
InChIKeyABRVTTSQXOEKPJ-UHFFFAOYSA-N
XLogP2.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-diethoxyethane;3H-dithiole?
The IUPAC name of 1,2-diethoxyethane;3H-dithiole (CID 157064365) is 1,2-diethoxyethane;3H-dithiole.
What is the SMILES notation for 1,2-diethoxyethane;3H-dithiole?
The canonical SMILES for 1,2-diethoxyethane;3H-dithiole is C1=CSSC1.CCOCCOCC.
What is the InChIKey of 1,2-diethoxyethane;3H-dithiole?
The InChIKey is ABRVTTSQXOEKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C3H4S2/c1-3-7-5-6-8-4-2;1-2-4-5-3-1/h3-6H2,1-2H3;1-2H,3H2.
What are the key properties of 1,2-diethoxyethane;3H-dithiole?
1,2-diethoxyethane;3H-dithiole has a molecular weight of 222.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethoxyethane;3H-dithiole is sourced from PubChem (CID 157064365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).