tert-butyl 4-phenylsulfanylbuta-2,3-dienoate

C14H16O2S — CID 101228038

IUPACtert-butyl 4-phenylsulfanylbuta-2,3-dienoate
SMILESCC(C)(C)OC(=O)C=C=CSc1ccccc1
InChIInChI=1S/C14H16O2S/c1-14(2,3)16-13(15)10-7-11-17-12-8-5-4-6-9-12/h4-6,8-11H,1-3H3
InChIKeyVYQTUFPNDXLRTN-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.79
Rot. Bonds3

About tert-butyl 4-phenylsulfanylbuta-2,3-dienoate

tert-butyl 4-phenylsulfanylbuta-2,3-dienoate (PubChem CID 101228038) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is tert-butyl 4-phenylsulfanylbuta-2,3-dienoate.

Molecular Properties

Compound Nametert-butyl 4-phenylsulfanylbuta-2,3-dienoate
PubChem CID101228038
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Nametert-butyl 4-phenylsulfanylbuta-2,3-dienoate
SMILESCC(C)(C)OC(=O)C=C=CSc1ccccc1
InChIInChI=1S/C14H16O2S/c1-14(2,3)16-13(15)10-7-11-17-12-8-5-4-6-9-12/h4-6,8-11H,1-3H3
InChIKeyVYQTUFPNDXLRTN-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-phenylsulfanylbuta-2,3-dienoate 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 tert-butyl 4-phenylsulfanylbuta-2,3-dienoate?
The IUPAC name of tert-butyl 4-phenylsulfanylbuta-2,3-dienoate (CID 101228038) is tert-butyl 4-phenylsulfanylbuta-2,3-dienoate.
What is the SMILES notation for tert-butyl 4-phenylsulfanylbuta-2,3-dienoate?
The canonical SMILES for tert-butyl 4-phenylsulfanylbuta-2,3-dienoate is CC(C)(C)OC(=O)C=C=CSc1ccccc1.
What is the InChIKey of tert-butyl 4-phenylsulfanylbuta-2,3-dienoate?
The InChIKey is VYQTUFPNDXLRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-14(2,3)16-13(15)10-7-11-17-12-8-5-4-6-9-12/h4-6,8-11H,1-3H3.
What are the key properties of tert-butyl 4-phenylsulfanylbuta-2,3-dienoate?
tert-butyl 4-phenylsulfanylbuta-2,3-dienoate has a molecular weight of 248.35 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-phenylsulfanylbuta-2,3-dienoate is sourced from PubChem (CID 101228038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).