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

C17H23BO3S — CID 170802990

IUPAC1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C=C(CS)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H23BO3S/c1-12(19)14-8-6-7-13(9-14)10-15(11-22)18-20-16(2,3)17(4,5)21-18/h6-10,22H,11H2,1-5H3
InChIKeySLMCCMGCSDFVNG-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.83
Rot. Bonds4

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

1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone (PubChem CID 170802990) has the molecular formula C17H23BO3S and a molecular weight of 318.25 g/mol. Its IUPAC name is 1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
PubChem CID170802990
Molecular FormulaC17H23BO3S
Molecular Weight318.25 g/mol
Exact Mass318.15
IUPAC Name1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C=C(CS)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H23BO3S/c1-12(19)14-8-6-7-13(9-14)10-15(11-22)18-20-16(2,3)17(4,5)21-18/h6-10,22H,11H2,1-5H3
InChIKeySLMCCMGCSDFVNG-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802691
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(3-trimethylsilylphenyl)prop-2-ene-1-thiol
CID 170803307
3-(3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802700
methyl 2-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetate
CID 170803575
3-[3-(2-aminoethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803118
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide
CID 170806696
N-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide
CID 170803510
4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686
2-chloro-1-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170803376
2-methyl-1-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-one
CID 170803599
2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802701
2,2,2-trifluoro-1-[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170815221

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone?
The IUPAC name of 1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone (CID 170802990) is 1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone is CC(=O)c1cccc(C=C(CS)B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone?
The InChIKey is SLMCCMGCSDFVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BO3S/c1-12(19)14-8-6-7-13(9-14)10-15(11-22)18-20-16(2,3)17(4,5)21-18/h6-10,22H,11H2,1-5H3.
What are the key properties of 1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone?
1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone has a molecular weight of 318.25 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone is sourced from PubChem (CID 170802990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).