2-propoxy-1-(thiolan-2-yl)ethanone

C9H16O2S — CID 80622052

IUPAC2-propoxy-1-(thiolan-2-yl)ethanone
SMILESCCCOCC(=O)C1CCCS1
InChIInChI=1S/C9H16O2S/c1-2-5-11-7-8(10)9-4-3-6-12-9/h9H,2-7H2,1H3
InChIKeyNUJGHHYEVBECKW-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.88
Rot. Bonds5

About 2-propoxy-1-(thiolan-2-yl)ethanone

2-propoxy-1-(thiolan-2-yl)ethanone (PubChem CID 80622052) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-propoxy-1-(thiolan-2-yl)ethanone.

Molecular Properties

Compound Name2-propoxy-1-(thiolan-2-yl)ethanone
PubChem CID80622052
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-propoxy-1-(thiolan-2-yl)ethanone
SMILESCCCOCC(=O)C1CCCS1
InChIInChI=1S/C9H16O2S/c1-2-5-11-7-8(10)9-4-3-6-12-9/h9H,2-7H2,1H3
InChIKeyNUJGHHYEVBECKW-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propoxy-1-(thiolan-2-yl)ethanone?
The IUPAC name of 2-propoxy-1-(thiolan-2-yl)ethanone (CID 80622052) is 2-propoxy-1-(thiolan-2-yl)ethanone.
What is the SMILES notation for 2-propoxy-1-(thiolan-2-yl)ethanone?
The canonical SMILES for 2-propoxy-1-(thiolan-2-yl)ethanone is CCCOCC(=O)C1CCCS1.
What is the InChIKey of 2-propoxy-1-(thiolan-2-yl)ethanone?
The InChIKey is NUJGHHYEVBECKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-2-5-11-7-8(10)9-4-3-6-12-9/h9H,2-7H2,1H3.
What are the key properties of 2-propoxy-1-(thiolan-2-yl)ethanone?
2-propoxy-1-(thiolan-2-yl)ethanone has a molecular weight of 188.29 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-1-(thiolan-2-yl)ethanone is sourced from PubChem (CID 80622052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).