1-(oxan-4-yl)-2-propylsulfanylethanone

C10H18O2S — CID 65129582

IUPAC1-(oxan-4-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)C1CCOCC1
InChIInChI=1S/C10H18O2S/c1-2-7-13-8-10(11)9-3-5-12-6-4-9/h9H,2-8H2,1H3
InChIKeyAVVMQTRYDCSURJ-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.13
Rot. Bonds5

About 1-(oxan-4-yl)-2-propylsulfanylethanone

1-(oxan-4-yl)-2-propylsulfanylethanone (PubChem CID 65129582) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-(oxan-4-yl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(oxan-4-yl)-2-propylsulfanylethanone
PubChem CID65129582
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name1-(oxan-4-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)C1CCOCC1
InChIInChI=1S/C10H18O2S/c1-2-7-13-8-10(11)9-3-5-12-6-4-9/h9H,2-8H2,1H3
InChIKeyAVVMQTRYDCSURJ-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(oxan-4-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-(oxan-4-yl)-2-propylsulfanylethanone?
The IUPAC name of 1-(oxan-4-yl)-2-propylsulfanylethanone (CID 65129582) is 1-(oxan-4-yl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(oxan-4-yl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(oxan-4-yl)-2-propylsulfanylethanone is CCCSCC(=O)C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-2-propylsulfanylethanone?
The InChIKey is AVVMQTRYDCSURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-2-7-13-8-10(11)9-3-5-12-6-4-9/h9H,2-8H2,1H3.
What are the key properties of 1-(oxan-4-yl)-2-propylsulfanylethanone?
1-(oxan-4-yl)-2-propylsulfanylethanone has a molecular weight of 202.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-2-propylsulfanylethanone is sourced from PubChem (CID 65129582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).