1-cyclopropyl-2-propylsulfanylethanone

C8H14OS — CID 63907545

IUPAC1-cyclopropyl-2-propylsulfanylethanone
SMILESCCCSCC(=O)C1CC1
InChIInChI=1S/C8H14OS/c1-2-5-10-6-8(9)7-3-4-7/h7H,2-6H2,1H3
InChIKeyJKMNBDNDZRDBCB-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.11
Rot. Bonds5

About 1-cyclopropyl-2-propylsulfanylethanone

1-cyclopropyl-2-propylsulfanylethanone (PubChem CID 63907545) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 1-cyclopropyl-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-propylsulfanylethanone
PubChem CID63907545
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name1-cyclopropyl-2-propylsulfanylethanone
SMILESCCCSCC(=O)C1CC1
InChIInChI=1S/C8H14OS/c1-2-5-10-6-8(9)7-3-4-7/h7H,2-6H2,1H3
InChIKeyJKMNBDNDZRDBCB-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-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-cyclopropyl-2-propylsulfanylethanone?
The IUPAC name of 1-cyclopropyl-2-propylsulfanylethanone (CID 63907545) is 1-cyclopropyl-2-propylsulfanylethanone.
What is the SMILES notation for 1-cyclopropyl-2-propylsulfanylethanone?
The canonical SMILES for 1-cyclopropyl-2-propylsulfanylethanone is CCCSCC(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-propylsulfanylethanone?
The InChIKey is JKMNBDNDZRDBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-2-5-10-6-8(9)7-3-4-7/h7H,2-6H2,1H3.
What are the key properties of 1-cyclopropyl-2-propylsulfanylethanone?
1-cyclopropyl-2-propylsulfanylethanone has a molecular weight of 158.27 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-propylsulfanylethanone is sourced from PubChem (CID 63907545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).