S-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] ethanethioate

C17H23BO3S — CID 169458219

IUPACS-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H23BO3S/c1-13(19)22-11-7-9-14-8-6-10-15(12-14)18-20-16(2,3)17(4,5)21-18/h6-10,12H,11H2,1-5H3
InChIKeyWPZACSHBXUBCRL-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.28
Rot. Bonds4

About S-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] ethanethioate

S-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] ethanethioate (PubChem CID 169458219) has the molecular formula C17H23BO3S and a molecular weight of 318.25 g/mol. Its IUPAC name is S-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] ethanethioate
PubChem CID169458219
Molecular FormulaC17H23BO3S
Molecular Weight318.25 g/mol
Exact Mass318.15
IUPAC NameS-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H23BO3S/c1-13(19)22-11-7-9-14-8-6-10-15(12-14)18-20-16(2,3)17(4,5)21-18/h6-10,12H,11H2,1-5H3
InChIKeyWPZACSHBXUBCRL-UHFFFAOYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-en-2-one
CID 156757981
tert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate
CID 154723296
S-[3-[3-(dimethylcarbamoyl)phenyl]prop-2-enyl] ethanethioate
CID 169457880
ethyl (E)-2-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 71306511
4-[2-(4-methylphenyl)ethenyl]-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]-N-[4-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]aniline
CID 72575169
4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 54595580
(E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid
CID 141496580
S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate
CID 169456879
S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458192
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide
CID 170798915

Frequently Asked Questions

What is the IUPAC name of S-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] ethanethioate (CID 169458219) is S-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of S-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] ethanethioate?
The InChIKey is WPZACSHBXUBCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BO3S/c1-13(19)22-11-7-9-14-8-6-10-15(12-14)18-20-16(2,3)17(4,5)21-18/h6-10,12H,11H2,1-5H3.
What are the key properties of S-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] ethanethioate?
S-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] ethanethioate has a molecular weight of 318.25 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).