S-[3-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

C20H29BO6S — CID 170805469

IUPACS-[3-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCOc1cc(CO)cc(OC)c1C=C(CSC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H29BO6S/c1-13(23)28-12-15(21-26-19(2,3)20(4,5)27-21)10-16-17(24-6)8-14(11-22)9-18(16)25-7/h8-10,22H,11-12H2,1-7H3
InChIKeyWTFCBYUCMVOKRS-UHFFFAOYSA-N
MW408.33 g/mol
LogP3.49
Rot. Bonds7

About S-[3-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

S-[3-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (PubChem CID 170805469) has the molecular formula C20H29BO6S and a molecular weight of 408.33 g/mol. Its IUPAC name is S-[3-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
PubChem CID170805469
Molecular FormulaC20H29BO6S
Molecular Weight408.33 g/mol
Exact Mass408.18
IUPAC NameS-[3-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCOc1cc(CO)cc(OC)c1C=C(CSC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H29BO6S/c1-13(23)28-12-15(21-26-19(2,3)20(4,5)27-21)10-16-17(24-6)8-14(11-22)9-18(16)25-7/h8-10,22H,11-12H2,1-7H3
InChIKeyWTFCBYUCMVOKRS-UHFFFAOYSA-N
XLogP3.49
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[3-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-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-(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-(hydroxymethyl)-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804477
S-[3-(4-amino-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804818
S-[3-(4-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804589
S-[3-(2,3,4,5,6-pentafluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805150
methyl 3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxybenzoate
CID 170805467
S-[3-anthracen-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805571
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-[4-(2-hydroxyethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804638
S-[3-(5-methylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804092
2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid
CID 170805476
S-[3-[4-chloro-3-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804596

Frequently Asked Questions

What is the IUPAC name of S-[3-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (CID 170805469) is S-[3-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-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-(hydroxymethyl)-2,6-dimethoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is COc1cc(CO)cc(OC)c1C=C(CSC(C)=O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of S-[3-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is WTFCBYUCMVOKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BO6S/c1-13(23)28-12-15(21-26-19(2,3)20(4,5)27-21)10-16-17(24-6)8-14(11-22)9-18(16)25-7/h8-10,22H,11-12H2,1-7H3.
What are the key properties of S-[3-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
S-[3-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 408.33 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 170805469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).