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

C22H34BNO3S — CID 170805487

IUPACS-[3-[4-[(tert-butylamino)methyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1ccc(CNC(C)(C)C)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H34BNO3S/c1-16(25)28-15-19(23-26-21(5,6)22(7,8)27-23)13-17-9-11-18(12-10-17)14-24-20(2,3)4/h9-13,24H,14-15H2,1-8H3
InChIKeyIUOKRZYVSFUGIC-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.87
Rot. Bonds6

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

S-[3-[4-[(tert-butylamino)methyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (PubChem CID 170805487) has the molecular formula C22H34BNO3S and a molecular weight of 403.40 g/mol. Its IUPAC name is S-[3-[4-[(tert-butylamino)methyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[4-[(tert-butylamino)methyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
PubChem CID170805487
Molecular FormulaC22H34BNO3S
Molecular Weight403.40 g/mol
Exact Mass403.24
IUPAC NameS-[3-[4-[(tert-butylamino)methyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1ccc(CNC(C)(C)C)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H34BNO3S/c1-16(25)28-15-19(23-26-21(5,6)22(7,8)27-23)13-17-9-11-18(12-10-17)14-24-20(2,3)4/h9-13,24H,14-15H2,1-8H3
InChIKeyIUOKRZYVSFUGIC-UHFFFAOYSA-N
XLogP4.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[3-[4-[(tert-butylamino)methyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805596
S-[3-(4-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805560
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-hydroxy-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804314
S-[3-[4-(2-cyanoethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805304
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-(7-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805326
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-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805136
S-[3-(2-bromo-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805606

Frequently Asked Questions

What is the IUPAC name of S-[3-[4-[(tert-butylamino)methyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[4-[(tert-butylamino)methyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (CID 170805487) is S-[3-[4-[(tert-butylamino)methyl]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-[(tert-butylamino)methyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[4-[(tert-butylamino)methyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is CC(=O)SCC(=Cc1ccc(CNC(C)(C)C)cc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of S-[3-[4-[(tert-butylamino)methyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is IUOKRZYVSFUGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BNO3S/c1-16(25)28-15-19(23-26-21(5,6)22(7,8)27-23)13-17-9-11-18(12-10-17)14-24-20(2,3)4/h9-13,24H,14-15H2,1-8H3.
What are the key properties of S-[3-[4-[(tert-butylamino)methyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
S-[3-[4-[(tert-butylamino)methyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 403.40 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-[(tert-butylamino)methyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 170805487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).