1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylsulfanylethanone

C13H22O2S2 — CID 79921441

IUPAC1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H22O2S2/c1-2-6-16-9-12(14)11-3-5-15-13(8-11)4-7-17-10-13/h11H,2-10H2,1H3
InChIKeyCYLXZAGGJUSBRW-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.00
Rot. Bonds5

About 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylsulfanylethanone

1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylsulfanylethanone (PubChem CID 79921441) has the molecular formula C13H22O2S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylsulfanylethanone
PubChem CID79921441
Molecular FormulaC13H22O2S2
Molecular Weight274.45 g/mol
Exact Mass274.11
IUPAC Name1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H22O2S2/c1-2-6-16-9-12(14)11-3-5-15-13(8-11)4-7-17-10-13/h11H,2-10H2,1H3
InChIKeyCYLXZAGGJUSBRW-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylsulfanylethanone 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 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylsulfanylethanone?
The IUPAC name of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylsulfanylethanone (CID 79921441) is 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylsulfanylethanone is CCCSCC(=O)C1CCOC2(CCSC2)C1.
What is the InChIKey of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylsulfanylethanone?
The InChIKey is CYLXZAGGJUSBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S2/c1-2-6-16-9-12(14)11-3-5-15-13(8-11)4-7-17-10-13/h11H,2-10H2,1H3.
What are the key properties of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylsulfanylethanone?
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylsulfanylethanone has a molecular weight of 274.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylsulfanylethanone is sourced from PubChem (CID 79921441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).