tert-butyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate

C22H31BO5S — CID 170805513

IUPACtert-butyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
SMILESCC(=O)SCC(=Cc1cccc(C(=O)OC(C)(C)C)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H31BO5S/c1-15(24)29-14-18(23-27-21(5,6)22(7,8)28-23)13-16-10-9-11-17(12-16)19(25)26-20(2,3)4/h9-13H,14H2,1-8H3
InChIKeySJEDUVCPTKUERL-UHFFFAOYSA-N
MW418.36 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate

tert-butyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate (PubChem CID 170805513) has the molecular formula C22H31BO5S and a molecular weight of 418.36 g/mol. Its IUPAC name is tert-butyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
PubChem CID170805513
Molecular FormulaC22H31BO5S
Molecular Weight418.36 g/mol
Exact Mass418.20
IUPAC Nametert-butyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
SMILESCC(=O)SCC(=Cc1cccc(C(=O)OC(C)(C)C)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H31BO5S/c1-15(24)29-14-18(23-27-21(5,6)22(7,8)28-23)13-16-10-9-11-17(12-16)19(25)26-20(2,3)4/h9-13H,14H2,1-8H3
InChIKeySJEDUVCPTKUERL-UHFFFAOYSA-N
XLogP4.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(3-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805136
S-[3-[3-(ethylaminomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805083
S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805559
3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid
CID 170805245
S-[3-(1,3-dioxo-2-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805330
S-[3-(4-hydroxy-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804314
S-[3-(3-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804631
methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate
CID 170805467
S-[3-(4-chloro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804224
S-[3-(3-fluoro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804245
S-[3-(4-acetyl-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804986
S-[3-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
The IUPAC name of tert-butyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate (CID 170805513) is tert-butyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate.
What is the SMILES notation for tert-butyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
The canonical SMILES for tert-butyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate is CC(=O)SCC(=Cc1cccc(C(=O)OC(C)(C)C)c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
The InChIKey is SJEDUVCPTKUERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BO5S/c1-15(24)29-14-18(23-27-21(5,6)22(7,8)28-23)13-16-10-9-11-17(12-16)19(25)26-20(2,3)4/h9-13H,14H2,1-8H3.
What are the key properties of tert-butyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
tert-butyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate has a molecular weight of 418.36 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 170805513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).