phenyl 3-ethylsulfanyl-2-methylpropanoate

C12H16O2S — CID 134856181

IUPACphenyl 3-ethylsulfanyl-2-methylpropanoate
SMILESCCSCC(C)C(=O)Oc1ccccc1
InChIInChI=1S/C12H16O2S/c1-3-15-9-10(2)12(13)14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyAMCXJUPDNLPZBI-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.98
Rot. Bonds5

About phenyl 3-ethylsulfanyl-2-methylpropanoate

phenyl 3-ethylsulfanyl-2-methylpropanoate (PubChem CID 134856181) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is phenyl 3-ethylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namephenyl 3-ethylsulfanyl-2-methylpropanoate
PubChem CID134856181
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namephenyl 3-ethylsulfanyl-2-methylpropanoate
SMILESCCSCC(C)C(=O)Oc1ccccc1
InChIInChI=1S/C12H16O2S/c1-3-15-9-10(2)12(13)14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyAMCXJUPDNLPZBI-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze phenyl 3-ethylsulfanyl-2-methylpropanoate 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 phenyl 3-ethylsulfanyl-2-methylpropanoate?
The IUPAC name of phenyl 3-ethylsulfanyl-2-methylpropanoate (CID 134856181) is phenyl 3-ethylsulfanyl-2-methylpropanoate.
What is the SMILES notation for phenyl 3-ethylsulfanyl-2-methylpropanoate?
The canonical SMILES for phenyl 3-ethylsulfanyl-2-methylpropanoate is CCSCC(C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-ethylsulfanyl-2-methylpropanoate?
The InChIKey is AMCXJUPDNLPZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-3-15-9-10(2)12(13)14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of phenyl 3-ethylsulfanyl-2-methylpropanoate?
phenyl 3-ethylsulfanyl-2-methylpropanoate has a molecular weight of 224.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-ethylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 134856181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).