S-(3-methyloxan-4-yl) ethanethioate

C8H14O2S — CID 123984038

IUPACS-(3-methyloxan-4-yl) ethanethioate
SMILESCC(=O)SC1CCOCC1C
InChIInChI=1S/C8H14O2S/c1-6-5-10-4-3-8(6)11-7(2)9/h6,8H,3-5H2,1-2H3
InChIKeyGAQXNSSQMBZZRE-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.69
Rot. Bonds1

About S-(3-methyloxan-4-yl) ethanethioate

S-(3-methyloxan-4-yl) ethanethioate (PubChem CID 123984038) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is S-(3-methyloxan-4-yl) ethanethioate.

Molecular Properties

Compound NameS-(3-methyloxan-4-yl) ethanethioate
PubChem CID123984038
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC NameS-(3-methyloxan-4-yl) ethanethioate
SMILESCC(=O)SC1CCOCC1C
InChIInChI=1S/C8H14O2S/c1-6-5-10-4-3-8(6)11-7(2)9/h6,8H,3-5H2,1-2H3
InChIKeyGAQXNSSQMBZZRE-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-methyloxan-4-yl) ethanethioate?
The IUPAC name of S-(3-methyloxan-4-yl) ethanethioate (CID 123984038) is S-(3-methyloxan-4-yl) ethanethioate.
What is the SMILES notation for S-(3-methyloxan-4-yl) ethanethioate?
The canonical SMILES for S-(3-methyloxan-4-yl) ethanethioate is CC(=O)SC1CCOCC1C.
What is the InChIKey of S-(3-methyloxan-4-yl) ethanethioate?
The InChIKey is GAQXNSSQMBZZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-6-5-10-4-3-8(6)11-7(2)9/h6,8H,3-5H2,1-2H3.
What are the key properties of S-(3-methyloxan-4-yl) ethanethioate?
S-(3-methyloxan-4-yl) ethanethioate has a molecular weight of 174.26 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methyloxan-4-yl) ethanethioate is sourced from PubChem (CID 123984038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).