S-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethioate

C13H20OS — CID 20649890

IUPACS-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethioate
SMILESCCCCSC(=O)CC1CC2C=CC1C2
InChIInChI=1S/C13H20OS/c1-2-3-6-15-13(14)9-12-8-10-4-5-11(12)7-10/h4-5,10-12H,2-3,6-9H2,1H3
InChIKeyAQKKBWKARXXYSI-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.65
Rot. Bonds5

About S-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethioate

S-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethioate (PubChem CID 20649890) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is S-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethioate.

Molecular Properties

Compound NameS-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethioate
PubChem CID20649890
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC NameS-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethioate
SMILESCCCCSC(=O)CC1CC2C=CC1C2
InChIInChI=1S/C13H20OS/c1-2-3-6-15-13(14)9-12-8-10-4-5-11(12)7-10/h4-5,10-12H,2-3,6-9H2,1H3
InChIKeyAQKKBWKARXXYSI-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)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-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethioate?
The IUPAC name of S-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethioate (CID 20649890) is S-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethioate.
What is the SMILES notation for S-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethioate?
The canonical SMILES for S-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethioate is CCCCSC(=O)CC1CC2C=CC1C2.
What is the InChIKey of S-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethioate?
The InChIKey is AQKKBWKARXXYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-2-3-6-15-13(14)9-12-8-10-4-5-11(12)7-10/h4-5,10-12H,2-3,6-9H2,1H3.
What are the key properties of S-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethioate?
S-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethioate has a molecular weight of 224.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 2-(2-bicyclo[2.2.1]hept-5-enyl)ethanethioate is sourced from PubChem (CID 20649890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).