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

C17H19BF3NO2S — CID 170803853

IUPAC4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-(trifluoromethyl)benzonitrile
SMILESCC1(C)OB(C(=Cc2ccc(C#N)cc2C(F)(F)F)CS)OC1(C)C
InChIInChI=1S/C17H19BF3NO2S/c1-15(2)16(3,4)24-18(23-15)13(10-25)8-12-6-5-11(9-22)7-14(12)17(19,20)21/h5-8,25H,10H2,1-4H3
InChIKeyHASWYJGUOYKANJ-UHFFFAOYSA-N
MW369.22 g/mol
LogP4.52
Rot. Bonds3

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

4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-(trifluoromethyl)benzonitrile (PubChem CID 170803853) has the molecular formula C17H19BF3NO2S and a molecular weight of 369.22 g/mol. Its IUPAC name is 4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-(trifluoromethyl)benzonitrile
PubChem CID170803853
Molecular FormulaC17H19BF3NO2S
Molecular Weight369.22 g/mol
Exact Mass369.12
IUPAC Name4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-(trifluoromethyl)benzonitrile
SMILESCC1(C)OB(C(=Cc2ccc(C#N)cc2C(F)(F)F)CS)OC1(C)C
InChIInChI=1S/C17H19BF3NO2S/c1-15(2)16(3,4)24-18(23-15)13(10-25)8-12-6-5-11(9-22)7-14(12)17(19,20)21/h5-8,25H,10H2,1-4H3
InChIKeyHASWYJGUOYKANJ-UHFFFAOYSA-N
XLogP4.52
TPSA42.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 54.52
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-(bromomethyl)-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170804057
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
4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170801456
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
4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170814488
2-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170803047
2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid
CID 170803881
3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802640
2-[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile
CID 170804041
3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803644
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
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-ene-1-thiol
CID 170803443

Frequently Asked Questions

What is the IUPAC name of 4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-(trifluoromethyl)benzonitrile (CID 170803853) is 4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-(trifluoromethyl)benzonitrile is CC1(C)OB(C(=Cc2ccc(C#N)cc2C(F)(F)F)CS)OC1(C)C.
What is the InChIKey of 4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is HASWYJGUOYKANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BF3NO2S/c1-15(2)16(3,4)24-18(23-15)13(10-25)8-12-6-5-11(9-22)7-14(12)17(19,20)21/h5-8,25H,10H2,1-4H3.
What are the key properties of 4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-(trifluoromethyl)benzonitrile?
4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 369.22 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170803853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).