S-(2-ethenoxyethyl) ethanethioate

C6H10O2S — CID 71351042

IUPACS-(2-ethenoxyethyl) ethanethioate
SMILESC=COCCSC(C)=O
InChIInChI=1S/C6H10O2S/c1-3-8-4-5-9-6(2)7/h3H,1,4-5H2,2H3
InChIKeyURXNZAYBLPAYGZ-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.43
Rot. Bonds4

About S-(2-ethenoxyethyl) ethanethioate

S-(2-ethenoxyethyl) ethanethioate (PubChem CID 71351042) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is S-(2-ethenoxyethyl) ethanethioate.

Molecular Properties

Compound NameS-(2-ethenoxyethyl) ethanethioate
PubChem CID71351042
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC NameS-(2-ethenoxyethyl) ethanethioate
SMILESC=COCCSC(C)=O
InChIInChI=1S/C6H10O2S/c1-3-8-4-5-9-6(2)7/h3H,1,4-5H2,2H3
InChIKeyURXNZAYBLPAYGZ-UHFFFAOYSA-N
XLogP1.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(2-ethenoxyethyl) ethanethioate?
The IUPAC name of S-(2-ethenoxyethyl) ethanethioate (CID 71351042) is S-(2-ethenoxyethyl) ethanethioate.
What is the SMILES notation for S-(2-ethenoxyethyl) ethanethioate?
The canonical SMILES for S-(2-ethenoxyethyl) ethanethioate is C=COCCSC(C)=O.
What is the InChIKey of S-(2-ethenoxyethyl) ethanethioate?
The InChIKey is URXNZAYBLPAYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-3-8-4-5-9-6(2)7/h3H,1,4-5H2,2H3.
What are the key properties of S-(2-ethenoxyethyl) ethanethioate?
S-(2-ethenoxyethyl) ethanethioate has a molecular weight of 146.21 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-ethenoxyethyl) ethanethioate is sourced from PubChem (CID 71351042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).