2,2-diethoxyethanethiol

C6H14O2S — CID 10942622

IUPAC2,2-diethoxyethanethiol
SMILESCCOC(CS)OCC
InChIInChI=1S/C6H14O2S/c1-3-7-6(5-9)8-4-2/h6,9H,3-5H2,1-2H3
InChIKeyGUTQTHVYODVCQP-UHFFFAOYSA-N
MW150.24 g/mol
LogP1.32
Rot. Bonds5

About 2,2-diethoxyethanethiol

2,2-diethoxyethanethiol (PubChem CID 10942622) has the molecular formula C6H14O2S and a molecular weight of 150.24 g/mol. Its IUPAC name is 2,2-diethoxyethanethiol.

Molecular Properties

Compound Name2,2-diethoxyethanethiol
PubChem CID10942622
Molecular FormulaC6H14O2S
Molecular Weight150.24 g/mol
Exact Mass150.07
IUPAC Name2,2-diethoxyethanethiol
SMILESCCOC(CS)OCC
InChIInChI=1S/C6H14O2S/c1-3-7-6(5-9)8-4-2/h6,9H,3-5H2,1-2H3
InChIKeyGUTQTHVYODVCQP-UHFFFAOYSA-N
XLogP1.32
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.24
LogP ≤ 51.32
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxyethanethiol?
The IUPAC name of 2,2-diethoxyethanethiol (CID 10942622) is 2,2-diethoxyethanethiol.
What is the SMILES notation for 2,2-diethoxyethanethiol?
The canonical SMILES for 2,2-diethoxyethanethiol is CCOC(CS)OCC.
What is the InChIKey of 2,2-diethoxyethanethiol?
The InChIKey is GUTQTHVYODVCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S/c1-3-7-6(5-9)8-4-2/h6,9H,3-5H2,1-2H3.
What are the key properties of 2,2-diethoxyethanethiol?
2,2-diethoxyethanethiol has a molecular weight of 150.24 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxyethanethiol is sourced from PubChem (CID 10942622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).