3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol

C15H20BN3O2S — CID 170803198

IUPAC3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCC1(C)OB(C(=Cc2cccc(N=[N+]=[N-])c2)CS)OC1(C)C
InChIInChI=1S/C15H20BN3O2S/c1-14(2)15(3,4)21-16(20-14)12(10-22)8-11-6-5-7-13(9-11)18-19-17/h5-9,22H,10H2,1-4H3
InChIKeyFJYNJSIWEUBPSW-UHFFFAOYSA-N
MW317.22 g/mol
LogP4.57
Rot. Bonds4

About 3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol

3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (PubChem CID 170803198) has the molecular formula C15H20BN3O2S and a molecular weight of 317.22 g/mol. Its IUPAC name is 3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
PubChem CID170803198
Molecular FormulaC15H20BN3O2S
Molecular Weight317.22 g/mol
Exact Mass317.14
IUPAC Name3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCC1(C)OB(C(=Cc2cccc(N=[N+]=[N-])c2)CS)OC1(C)C
InChIInChI=1S/C15H20BN3O2S/c1-14(2)15(3,4)21-16(20-14)12(10-22)8-11-6-5-7-13(9-11)18-19-17/h5-9,22H,10H2,1-4H3
InChIKeyFJYNJSIWEUBPSW-UHFFFAOYSA-N
XLogP4.57
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-azidophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814601
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
1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170802990
9H-fluoren-9-ylmethyl N-[3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811343
3-[3-(2-aminoethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803118
2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802701
4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686
3-(3-bromo-4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804003
3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803916
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(3,4,5-trichlorophenyl)prop-2-ene-1-thiol
CID 170802890

Frequently Asked Questions

What is the IUPAC name of 3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The IUPAC name of 3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (CID 170803198) is 3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is CC1(C)OB(C(=Cc2cccc(N=[N+]=[N-])c2)CS)OC1(C)C.
What is the InChIKey of 3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The InChIKey is FJYNJSIWEUBPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BN3O2S/c1-14(2)15(3,4)21-16(20-14)12(10-22)8-11-6-5-7-13(9-11)18-19-17/h5-9,22H,10H2,1-4H3.
What are the key properties of 3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol has a molecular weight of 317.22 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 170803198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).