[(E)-3-methyl-5-phenylsulfanylpent-3-enyl] 2,2-dimethylpropanoate

C17H24O2S — CID 5371579

IUPAC[(E)-3-methyl-5-phenylsulfanylpent-3-enyl] 2,2-dimethylpropanoate
SMILESC/C(=C\CSc1ccccc1)CCOC(=O)C(C)(C)C
InChIInChI=1S/C17H24O2S/c1-14(10-12-19-16(18)17(2,3)4)11-13-20-15-8-6-5-7-9-15/h5-9,11H,10,12-13H2,1-4H3/b14-11+
InChIKeyMFUKLAMLRZKRBS-SDNWHVSQSA-N
MW292.44 g/mol
LogP4.70
Rot. Bonds6

About [(E)-3-methyl-5-phenylsulfanylpent-3-enyl] 2,2-dimethylpropanoate

[(E)-3-methyl-5-phenylsulfanylpent-3-enyl] 2,2-dimethylpropanoate (PubChem CID 5371579) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is [(E)-3-methyl-5-phenylsulfanylpent-3-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-3-methyl-5-phenylsulfanylpent-3-enyl] 2,2-dimethylpropanoate
PubChem CID5371579
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name[(E)-3-methyl-5-phenylsulfanylpent-3-enyl] 2,2-dimethylpropanoate
SMILESC/C(=C\CSc1ccccc1)CCOC(=O)C(C)(C)C
InChIInChI=1S/C17H24O2S/c1-14(10-12-19-16(18)17(2,3)4)11-13-20-15-8-6-5-7-9-15/h5-9,11H,10,12-13H2,1-4H3/b14-11+
InChIKeyMFUKLAMLRZKRBS-SDNWHVSQSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-3-methyl-5-phenylsulfanylpent-3-enyl] 2,2-dimethylpropanoate 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 [(E)-3-methyl-5-phenylsulfanylpent-3-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-3-methyl-5-phenylsulfanylpent-3-enyl] 2,2-dimethylpropanoate (CID 5371579) is [(E)-3-methyl-5-phenylsulfanylpent-3-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-3-methyl-5-phenylsulfanylpent-3-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-3-methyl-5-phenylsulfanylpent-3-enyl] 2,2-dimethylpropanoate is C/C(=C\CSc1ccccc1)CCOC(=O)C(C)(C)C.
What is the InChIKey of [(E)-3-methyl-5-phenylsulfanylpent-3-enyl] 2,2-dimethylpropanoate?
The InChIKey is MFUKLAMLRZKRBS-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H24O2S/c1-14(10-12-19-16(18)17(2,3)4)11-13-20-15-8-6-5-7-9-15/h5-9,11H,10,12-13H2,1-4H3/b14-11+.
What are the key properties of [(E)-3-methyl-5-phenylsulfanylpent-3-enyl] 2,2-dimethylpropanoate?
[(E)-3-methyl-5-phenylsulfanylpent-3-enyl] 2,2-dimethylpropanoate has a molecular weight of 292.44 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-5-phenylsulfanylpent-3-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 5371579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).