2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-ene-1-thiol

C17H22BF3O3S — CID 170803827

IUPAC2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-ene-1-thiol
SMILESCC1(C)OB(C(=Cc2ccc(OCC(F)(F)F)cc2)CS)OC1(C)C
InChIInChI=1S/C17H22BF3O3S/c1-15(2)16(3,4)24-18(23-15)13(10-25)9-12-5-7-14(8-6-12)22-11-17(19,20)21/h5-9,25H,10-11H2,1-4H3
InChIKeyAEDDSPLLHGRTSU-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.57
Rot. Bonds5

About 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-ene-1-thiol

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-ene-1-thiol (PubChem CID 170803827) has the molecular formula C17H22BF3O3S and a molecular weight of 374.23 g/mol. Its IUPAC name is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-ene-1-thiol
PubChem CID170803827
Molecular FormulaC17H22BF3O3S
Molecular Weight374.23 g/mol
Exact Mass374.13
IUPAC Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-ene-1-thiol
SMILESCC1(C)OB(C(=Cc2ccc(OCC(F)(F)F)cc2)CS)OC1(C)C
InChIInChI=1S/C17H22BF3O3S/c1-15(2)16(3,4)24-18(23-15)13(10-25)9-12-5-7-14(8-6-12)22-11-17(19,20)21/h5-9,25H,10-11H2,1-4H3
InChIKeyAEDDSPLLHGRTSU-UHFFFAOYSA-N
XLogP4.57
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.57
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

4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686
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-[4-(methylamino)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802811
3-(6-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802559
3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802293
N-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide
CID 170803510
3-[2-amino-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803864
4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-(trifluoromethyl)benzonitrile
CID 170803853
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
3-(3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802700
ethyl 2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetate
CID 170803811

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-ene-1-thiol?
The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-ene-1-thiol (CID 170803827) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-ene-1-thiol is CC1(C)OB(C(=Cc2ccc(OCC(F)(F)F)cc2)CS)OC1(C)C.
What is the InChIKey of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-ene-1-thiol?
The InChIKey is AEDDSPLLHGRTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BF3O3S/c1-15(2)16(3,4)24-18(23-15)13(10-25)9-12-5-7-14(8-6-12)22-11-17(19,20)21/h5-9,25H,10-11H2,1-4H3.
What are the key properties of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-ene-1-thiol?
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-ene-1-thiol has a molecular weight of 374.23 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-ene-1-thiol is sourced from PubChem (CID 170803827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).