S-(oxan-2-yl) ethanethioate

C7H12O2S — CID 15557887

IUPACS-(oxan-2-yl) ethanethioate
SMILESCC(=O)SC1CCCCO1
InChIInChI=1S/C7H12O2S/c1-6(8)10-7-4-2-3-5-9-7/h7H,2-5H2,1H3
InChIKeyNFLSYCABOYZAMW-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.79
Rot. Bonds1

About S-(oxan-2-yl) ethanethioate

S-(oxan-2-yl) ethanethioate (PubChem CID 15557887) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is S-(oxan-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(oxan-2-yl) ethanethioate
PubChem CID15557887
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC NameS-(oxan-2-yl) ethanethioate
SMILESCC(=O)SC1CCCCO1
InChIInChI=1S/C7H12O2S/c1-6(8)10-7-4-2-3-5-9-7/h7H,2-5H2,1H3
InChIKeyNFLSYCABOYZAMW-UHFFFAOYSA-N
XLogP1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.79
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-(oxan-2-yl) ethanethioate?
The IUPAC name of S-(oxan-2-yl) ethanethioate (CID 15557887) is S-(oxan-2-yl) ethanethioate.
What is the SMILES notation for S-(oxan-2-yl) ethanethioate?
The canonical SMILES for S-(oxan-2-yl) ethanethioate is CC(=O)SC1CCCCO1.
What is the InChIKey of S-(oxan-2-yl) ethanethioate?
The InChIKey is NFLSYCABOYZAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-6(8)10-7-4-2-3-5-9-7/h7H,2-5H2,1H3.
What are the key properties of S-(oxan-2-yl) ethanethioate?
S-(oxan-2-yl) ethanethioate has a molecular weight of 160.24 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(oxan-2-yl) ethanethioate is sourced from PubChem (CID 15557887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).