S-(5-oxooxan-3-yl) ethanethioate

C7H10O3S — CID 156673607

IUPACS-(5-oxooxan-3-yl) ethanethioate
SMILESCC(=O)SC1COCC(=O)C1
InChIInChI=1S/C7H10O3S/c1-5(8)11-7-2-6(9)3-10-4-7/h7H,2-4H2,1H3
InChIKeyZSMQNXZEKCPBOK-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.62
Rot. Bonds1

About S-(5-oxooxan-3-yl) ethanethioate

S-(5-oxooxan-3-yl) ethanethioate (PubChem CID 156673607) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is S-(5-oxooxan-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(5-oxooxan-3-yl) ethanethioate
PubChem CID156673607
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC NameS-(5-oxooxan-3-yl) ethanethioate
SMILESCC(=O)SC1COCC(=O)C1
InChIInChI=1S/C7H10O3S/c1-5(8)11-7-2-6(9)3-10-4-7/h7H,2-4H2,1H3
InChIKeyZSMQNXZEKCPBOK-UHFFFAOYSA-N
XLogP0.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(5-oxooxan-3-yl) ethanethioate?
The IUPAC name of S-(5-oxooxan-3-yl) ethanethioate (CID 156673607) is S-(5-oxooxan-3-yl) ethanethioate.
What is the SMILES notation for S-(5-oxooxan-3-yl) ethanethioate?
The canonical SMILES for S-(5-oxooxan-3-yl) ethanethioate is CC(=O)SC1COCC(=O)C1.
What is the InChIKey of S-(5-oxooxan-3-yl) ethanethioate?
The InChIKey is ZSMQNXZEKCPBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/c1-5(8)11-7-2-6(9)3-10-4-7/h7H,2-4H2,1H3.
What are the key properties of S-(5-oxooxan-3-yl) ethanethioate?
S-(5-oxooxan-3-yl) ethanethioate has a molecular weight of 174.22 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-oxooxan-3-yl) ethanethioate is sourced from PubChem (CID 156673607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).