3-methylbut-2-enyl 2-phenylsulfanylacetate

C13H16O2S — CID 531222

IUPAC3-methylbut-2-enyl 2-phenylsulfanylacetate
SMILESCC(C)=CCOC(=O)CSc1ccccc1
InChIInChI=1S/C13H16O2S/c1-11(2)8-9-15-13(14)10-16-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3
InChIKeyOYZUVMGOIHHXCB-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.29
Rot. Bonds5

About 3-methylbut-2-enyl 2-phenylsulfanylacetate

3-methylbut-2-enyl 2-phenylsulfanylacetate (PubChem CID 531222) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-methylbut-2-enyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name3-methylbut-2-enyl 2-phenylsulfanylacetate
PubChem CID531222
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name3-methylbut-2-enyl 2-phenylsulfanylacetate
SMILESCC(C)=CCOC(=O)CSc1ccccc1
InChIInChI=1S/C13H16O2S/c1-11(2)8-9-15-13(14)10-16-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3
InChIKeyOYZUVMGOIHHXCB-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methylbut-2-enyl 2-phenylsulfanylacetate 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-methylbut-2-enyl 2-phenylsulfanylacetate?
The IUPAC name of 3-methylbut-2-enyl 2-phenylsulfanylacetate (CID 531222) is 3-methylbut-2-enyl 2-phenylsulfanylacetate.
What is the SMILES notation for 3-methylbut-2-enyl 2-phenylsulfanylacetate?
The canonical SMILES for 3-methylbut-2-enyl 2-phenylsulfanylacetate is CC(C)=CCOC(=O)CSc1ccccc1.
What is the InChIKey of 3-methylbut-2-enyl 2-phenylsulfanylacetate?
The InChIKey is OYZUVMGOIHHXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-11(2)8-9-15-13(14)10-16-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3.
What are the key properties of 3-methylbut-2-enyl 2-phenylsulfanylacetate?
3-methylbut-2-enyl 2-phenylsulfanylacetate has a molecular weight of 236.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 2-phenylsulfanylacetate is sourced from PubChem (CID 531222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).