S-(2,2,5,5-tetramethyloxolan-3-yl) ethanethioate

C10H18O2S — CID 130754662

IUPACS-(2,2,5,5-tetramethyloxolan-3-yl) ethanethioate
SMILESCC(=O)SC1CC(C)(C)OC1(C)C
InChIInChI=1S/C10H18O2S/c1-7(11)13-8-6-9(2,3)12-10(8,4)5/h8H,6H2,1-5H3
InChIKeyZTHRBRVAZUBEPN-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.61
Rot. Bonds1

About S-(2,2,5,5-tetramethyloxolan-3-yl) ethanethioate

S-(2,2,5,5-tetramethyloxolan-3-yl) ethanethioate (PubChem CID 130754662) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is S-(2,2,5,5-tetramethyloxolan-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(2,2,5,5-tetramethyloxolan-3-yl) ethanethioate
PubChem CID130754662
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC NameS-(2,2,5,5-tetramethyloxolan-3-yl) ethanethioate
SMILESCC(=O)SC1CC(C)(C)OC1(C)C
InChIInChI=1S/C10H18O2S/c1-7(11)13-8-6-9(2,3)12-10(8,4)5/h8H,6H2,1-5H3
InChIKeyZTHRBRVAZUBEPN-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.61
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-(2,2,5,5-tetramethyloxolan-3-yl) ethanethioate?
The IUPAC name of S-(2,2,5,5-tetramethyloxolan-3-yl) ethanethioate (CID 130754662) is S-(2,2,5,5-tetramethyloxolan-3-yl) ethanethioate.
What is the SMILES notation for S-(2,2,5,5-tetramethyloxolan-3-yl) ethanethioate?
The canonical SMILES for S-(2,2,5,5-tetramethyloxolan-3-yl) ethanethioate is CC(=O)SC1CC(C)(C)OC1(C)C.
What is the InChIKey of S-(2,2,5,5-tetramethyloxolan-3-yl) ethanethioate?
The InChIKey is ZTHRBRVAZUBEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-7(11)13-8-6-9(2,3)12-10(8,4)5/h8H,6H2,1-5H3.
What are the key properties of S-(2,2,5,5-tetramethyloxolan-3-yl) ethanethioate?
S-(2,2,5,5-tetramethyloxolan-3-yl) ethanethioate has a molecular weight of 202.32 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,2,5,5-tetramethyloxolan-3-yl) ethanethioate is sourced from PubChem (CID 130754662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).