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

C15H19BBrFO2S — CID 170804004

IUPAC3-(3-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCC1(C)OB(C(=Cc2cc(F)cc(Br)c2)CS)OC1(C)C
InChIInChI=1S/C15H19BBrFO2S/c1-14(2)15(3,4)20-16(19-14)11(9-21)5-10-6-12(17)8-13(18)7-10/h5-8,21H,9H2,1-4H3
InChIKeyJRSOTISNZNLYTI-UHFFFAOYSA-N
MW373.10 g/mol
LogP4.53
Rot. Bonds3

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

3-(3-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (PubChem CID 170804004) has the molecular formula C15H19BBrFO2S and a molecular weight of 373.10 g/mol. Its IUPAC name is 3-(3-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(3-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
PubChem CID170804004
Molecular FormulaC15H19BBrFO2S
Molecular Weight373.10 g/mol
Exact Mass372.04
IUPAC Name3-(3-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCC1(C)OB(C(=Cc2cc(F)cc(Br)c2)CS)OC1(C)C
InChIInChI=1S/C15H19BBrFO2S/c1-14(2)15(3,4)20-16(19-14)11(9-21)5-10-6-12(17)8-13(18)7-10/h5-8,21H,9H2,1-4H3
InChIKeyJRSOTISNZNLYTI-UHFFFAOYSA-N
XLogP4.53
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.10
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-5-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804002
3-(4-bromo-3,5-difluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804034
3-(4-bromo-2,6-difluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804029
2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170803020
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(3,4,5-trichlorophenyl)prop-2-ene-1-thiol
CID 170802890
3-(2-amino-4,6-difluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803136
3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803034
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-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803536
[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol
CID 170806245
2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde
CID 170803162
2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802701

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The IUPAC name of 3-(3-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (CID 170804004) is 3-(3-bromo-5-fluorophenyl)-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-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(3-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is CC1(C)OB(C(=Cc2cc(F)cc(Br)c2)CS)OC1(C)C.
What is the InChIKey of 3-(3-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The InChIKey is JRSOTISNZNLYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BBrFO2S/c1-14(2)15(3,4)20-16(19-14)11(9-21)5-10-6-12(17)8-13(18)7-10/h5-8,21H,9H2,1-4H3.
What are the key properties of 3-(3-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
3-(3-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol has a molecular weight of 373.10 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 170804004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).