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

C20H26BNO4S — CID 170805304

IUPACS-[3-[4-(2-cyanoethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1ccc(OCCC#N)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H26BNO4S/c1-15(23)27-14-17(21-25-19(2,3)20(4,5)26-21)13-16-7-9-18(10-8-16)24-12-6-11-22/h7-10,13H,6,12,14H2,1-5H3
InChIKeyAIRGLLVXTNVZRW-UHFFFAOYSA-N
MW387.31 g/mol
LogP4.27
Rot. Bonds7

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

S-[3-[4-(2-cyanoethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (PubChem CID 170805304) has the molecular formula C20H26BNO4S and a molecular weight of 387.31 g/mol. Its IUPAC name is S-[3-[4-(2-cyanoethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[4-(2-cyanoethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
PubChem CID170805304
Molecular FormulaC20H26BNO4S
Molecular Weight387.31 g/mol
Exact Mass387.17
IUPAC NameS-[3-[4-(2-cyanoethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1ccc(OCCC#N)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H26BNO4S/c1-15(23)27-14-17(21-25-19(2,3)20(4,5)26-21)13-16-7-9-18(10-8-16)24-12-6-11-22/h7-10,13H,6,12,14H2,1-5H3
InChIKeyAIRGLLVXTNVZRW-UHFFFAOYSA-N
XLogP4.27
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile
CID 170802046
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-(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
S-[3-[4-(2-hydroxyethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804638
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-(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-(4-hydroxy-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804314
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-(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
3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid
CID 170805245
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-[4-(2-cyanoethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[4-(2-cyanoethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (CID 170805304) is S-[3-[4-(2-cyanoethoxy)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-[4-(2-cyanoethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[4-(2-cyanoethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is CC(=O)SCC(=Cc1ccc(OCCC#N)cc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of S-[3-[4-(2-cyanoethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is AIRGLLVXTNVZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BNO4S/c1-15(23)27-14-17(21-25-19(2,3)20(4,5)26-21)13-16-7-9-18(10-8-16)24-12-6-11-22/h7-10,13H,6,12,14H2,1-5H3.
What are the key properties of S-[3-[4-(2-cyanoethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
S-[3-[4-(2-cyanoethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 387.31 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-(2-cyanoethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 170805304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).