tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate

C17H22O3S — CID 170481036

IUPACtert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate
SMILESCC(=O)SCCC=Cc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H22O3S/c1-13(18)21-11-6-5-8-14-9-7-10-15(12-14)16(19)20-17(2,3)4/h5,7-10,12H,6,11H2,1-4H3
InChIKeyIEXVVCIFMMDWDV-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.32
Rot. Bonds5

About tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate

tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate (PubChem CID 170481036) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate
PubChem CID170481036
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Nametert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate
SMILESCC(=O)SCCC=Cc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H22O3S/c1-13(18)21-11-6-5-8-14-9-7-10-15(12-14)16(19)20-17(2,3)4/h5,7-10,12H,6,11H2,1-4H3
InChIKeyIEXVVCIFMMDWDV-UHFFFAOYSA-N
XLogP4.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate 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 3-(4-acetylsulfanylbut-1-enyl)benzoate?
The IUPAC name of tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate (CID 170481036) is tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate.
What is the SMILES notation for tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate?
The canonical SMILES for tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate is CC(=O)SCCC=Cc1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate?
The InChIKey is IEXVVCIFMMDWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-13(18)21-11-6-5-8-14-9-7-10-15(12-14)16(19)20-17(2,3)4/h5,7-10,12H,6,11H2,1-4H3.
What are the key properties of tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate?
tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate has a molecular weight of 306.43 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate is sourced from PubChem (CID 170481036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).