S-(2,2-diethoxyethyl) ethanethioate

C8H16O3S — CID 11816367

IUPACS-(2,2-diethoxyethyl) ethanethioate
SMILESCCOC(CSC(C)=O)OCC
InChIInChI=1S/C8H16O3S/c1-4-10-8(11-5-2)6-12-7(3)9/h8H,4-6H2,1-3H3
InChIKeyZFGMBJVQJQQNKU-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.67
Rot. Bonds6

About S-(2,2-diethoxyethyl) ethanethioate

S-(2,2-diethoxyethyl) ethanethioate (PubChem CID 11816367) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is S-(2,2-diethoxyethyl) ethanethioate.

Molecular Properties

Compound NameS-(2,2-diethoxyethyl) ethanethioate
PubChem CID11816367
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC NameS-(2,2-diethoxyethyl) ethanethioate
SMILESCCOC(CSC(C)=O)OCC
InChIInChI=1S/C8H16O3S/c1-4-10-8(11-5-2)6-12-7(3)9/h8H,4-6H2,1-3H3
InChIKeyZFGMBJVQJQQNKU-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2,2-diethoxyethyl) ethanethioate?
The IUPAC name of S-(2,2-diethoxyethyl) ethanethioate (CID 11816367) is S-(2,2-diethoxyethyl) ethanethioate.
What is the SMILES notation for S-(2,2-diethoxyethyl) ethanethioate?
The canonical SMILES for S-(2,2-diethoxyethyl) ethanethioate is CCOC(CSC(C)=O)OCC.
What is the InChIKey of S-(2,2-diethoxyethyl) ethanethioate?
The InChIKey is ZFGMBJVQJQQNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-4-10-8(11-5-2)6-12-7(3)9/h8H,4-6H2,1-3H3.
What are the key properties of S-(2,2-diethoxyethyl) ethanethioate?
S-(2,2-diethoxyethyl) ethanethioate has a molecular weight of 192.28 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,2-diethoxyethyl) ethanethioate is sourced from PubChem (CID 11816367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).