S-[3-[3-amino-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

C18H23BF3NO4S — CID 170805497

IUPACS-[3-[3-amino-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1ccc(OC(F)(F)F)c(N)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BF3NO4S/c1-11(24)28-10-13(19-26-16(2,3)17(4,5)27-19)8-12-6-7-15(14(23)9-12)25-18(20,21)22/h6-9H,10,23H2,1-5H3
InChIKeyQKUUZSVSHWRDKJ-UHFFFAOYSA-N
MW417.26 g/mol
LogP4.46
Rot. Bonds5

About S-[3-[3-amino-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

S-[3-[3-amino-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (PubChem CID 170805497) has the molecular formula C18H23BF3NO4S and a molecular weight of 417.26 g/mol. Its IUPAC name is S-[3-[3-amino-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[3-amino-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
PubChem CID170805497
Molecular FormulaC18H23BF3NO4S
Molecular Weight417.26 g/mol
Exact Mass417.14
IUPAC NameS-[3-[3-amino-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1ccc(OC(F)(F)F)c(N)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BF3NO4S/c1-11(24)28-10-13(19-26-16(2,3)17(4,5)27-19)8-12-6-7-15(14(23)9-12)25-18(20,21)22/h6-9H,10,23H2,1-5H3
InChIKeyQKUUZSVSHWRDKJ-UHFFFAOYSA-N
XLogP4.46
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805551
3-[4-amino-3-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802241
S-[3-(3-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804631
S-[3-(3-fluoro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804245
S-[3-(2-amino-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804161
S-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805166
S-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805455
S-[3-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805596
S-[3-(4-chloro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804224
S-[3-(4-acetyl-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804986
S-[3-(1,3-dioxo-2-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805330
S-[3-(7-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805326

Frequently Asked Questions

What is the IUPAC name of S-[3-[3-amino-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[3-amino-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (CID 170805497) is S-[3-[3-amino-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[3-amino-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[3-amino-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is CC(=O)SCC(=Cc1ccc(OC(F)(F)F)c(N)c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of S-[3-[3-amino-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is QKUUZSVSHWRDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BF3NO4S/c1-11(24)28-10-13(19-26-16(2,3)17(4,5)27-19)8-12-6-7-15(14(23)9-12)25-18(20,21)22/h6-9H,10,23H2,1-5H3.
What are the key properties of S-[3-[3-amino-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
S-[3-[3-amino-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 417.26 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[3-amino-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 170805497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).