S-(1-ethoxyethyl) ethanethioate

C6H12O2S — CID 12670589

IUPACS-(1-ethoxyethyl) ethanethioate
SMILESCCOC(C)SC(C)=O
InChIInChI=1S/C6H12O2S/c1-4-8-6(3)9-5(2)7/h6H,4H2,1-3H3
InChIKeyFXELKEYJYUDGCZ-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.65
Rot. Bonds3

About S-(1-ethoxyethyl) ethanethioate

S-(1-ethoxyethyl) ethanethioate (PubChem CID 12670589) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is S-(1-ethoxyethyl) ethanethioate.

Molecular Properties

Compound NameS-(1-ethoxyethyl) ethanethioate
PubChem CID12670589
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC NameS-(1-ethoxyethyl) ethanethioate
SMILESCCOC(C)SC(C)=O
InChIInChI=1S/C6H12O2S/c1-4-8-6(3)9-5(2)7/h6H,4H2,1-3H3
InChIKeyFXELKEYJYUDGCZ-UHFFFAOYSA-N
XLogP1.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-ethoxyethyl) ethanethioate?
The IUPAC name of S-(1-ethoxyethyl) ethanethioate (CID 12670589) is S-(1-ethoxyethyl) ethanethioate.
What is the SMILES notation for S-(1-ethoxyethyl) ethanethioate?
The canonical SMILES for S-(1-ethoxyethyl) ethanethioate is CCOC(C)SC(C)=O.
What is the InChIKey of S-(1-ethoxyethyl) ethanethioate?
The InChIKey is FXELKEYJYUDGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-4-8-6(3)9-5(2)7/h6H,4H2,1-3H3.
What are the key properties of S-(1-ethoxyethyl) ethanethioate?
S-(1-ethoxyethyl) ethanethioate has a molecular weight of 148.23 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-ethoxyethyl) ethanethioate is sourced from PubChem (CID 12670589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).