S-(1-propan-2-ylpiperidin-4-yl) ethanethioate

C10H19NOS — CID 59706104

IUPACS-(1-propan-2-ylpiperidin-4-yl) ethanethioate
SMILESCC(=O)SC1CCN(C(C)C)CC1
InChIInChI=1S/C10H19NOS/c1-8(2)11-6-4-10(5-7-11)13-9(3)12/h8,10H,4-7H2,1-3H3
InChIKeyWLFYICIHUCAEEQ-UHFFFAOYSA-N
MW201.33 g/mol
LogP2.14
Rot. Bonds2

About S-(1-propan-2-ylpiperidin-4-yl) ethanethioate

S-(1-propan-2-ylpiperidin-4-yl) ethanethioate (PubChem CID 59706104) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is S-(1-propan-2-ylpiperidin-4-yl) ethanethioate.

Molecular Properties

Compound NameS-(1-propan-2-ylpiperidin-4-yl) ethanethioate
PubChem CID59706104
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC NameS-(1-propan-2-ylpiperidin-4-yl) ethanethioate
SMILESCC(=O)SC1CCN(C(C)C)CC1
InChIInChI=1S/C10H19NOS/c1-8(2)11-6-4-10(5-7-11)13-9(3)12/h8,10H,4-7H2,1-3H3
InChIKeyWLFYICIHUCAEEQ-UHFFFAOYSA-N
XLogP2.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(1-propan-2-ylpiperidin-4-yl) ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(1-propan-2-ylpiperidin-4-yl) ethanethioate?
The IUPAC name of S-(1-propan-2-ylpiperidin-4-yl) ethanethioate (CID 59706104) is S-(1-propan-2-ylpiperidin-4-yl) ethanethioate.
What is the SMILES notation for S-(1-propan-2-ylpiperidin-4-yl) ethanethioate?
The canonical SMILES for S-(1-propan-2-ylpiperidin-4-yl) ethanethioate is CC(=O)SC1CCN(C(C)C)CC1.
What is the InChIKey of S-(1-propan-2-ylpiperidin-4-yl) ethanethioate?
The InChIKey is WLFYICIHUCAEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS/c1-8(2)11-6-4-10(5-7-11)13-9(3)12/h8,10H,4-7H2,1-3H3.
What are the key properties of S-(1-propan-2-ylpiperidin-4-yl) ethanethioate?
S-(1-propan-2-ylpiperidin-4-yl) ethanethioate has a molecular weight of 201.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-propan-2-ylpiperidin-4-yl) ethanethioate is sourced from PubChem (CID 59706104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).