3-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate

C13H20O2S — CID 156682359

IUPAC3-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate
SMILESCCC(CC)(OC(C)=O)C1CC2C=CC1S2
InChIInChI=1S/C13H20O2S/c1-4-13(5-2,15-9(3)14)11-8-10-6-7-12(11)16-10/h6-7,10-12H,4-5,8H2,1-3H3
InChIKeyCMDQJOUSXJCDOE-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.17
Rot. Bonds4

About 3-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate

3-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate (PubChem CID 156682359) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate.

Molecular Properties

Compound Name3-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate
PubChem CID156682359
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name3-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate
SMILESCCC(CC)(OC(C)=O)C1CC2C=CC1S2
InChIInChI=1S/C13H20O2S/c1-4-13(5-2,15-9(3)14)11-8-10-6-7-12(11)16-10/h6-7,10-12H,4-5,8H2,1-3H3
InChIKeyCMDQJOUSXJCDOE-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate 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 3-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate?
The IUPAC name of 3-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate (CID 156682359) is 3-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate.
What is the SMILES notation for 3-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate?
The canonical SMILES for 3-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate is CCC(CC)(OC(C)=O)C1CC2C=CC1S2.
What is the InChIKey of 3-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate?
The InChIKey is CMDQJOUSXJCDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-4-13(5-2,15-9(3)14)11-8-10-6-7-12(11)16-10/h6-7,10-12H,4-5,8H2,1-3H3.
What are the key properties of 3-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate?
3-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate has a molecular weight of 240.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate is sourced from PubChem (CID 156682359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).