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

C19H27BO4S — CID 170804631

IUPACS-[3-(3-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCOc1cc(C=C(CSC(C)=O)B2OC(C)(C)C(C)(C)O2)ccc1C
InChIInChI=1S/C19H27BO4S/c1-13-8-9-15(11-17(13)22-7)10-16(12-25-14(2)21)20-23-18(3,4)19(5,6)24-20/h8-11H,12H2,1-7H3
InChIKeySLRYZSYJEJJDHG-UHFFFAOYSA-N
MW362.30 g/mol
LogP4.30
Rot. Bonds5

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

S-[3-(3-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (PubChem CID 170804631) has the molecular formula C19H27BO4S and a molecular weight of 362.30 g/mol. Its IUPAC name is S-[3-(3-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
PubChem CID170804631
Molecular FormulaC19H27BO4S
Molecular Weight362.30 g/mol
Exact Mass362.17
IUPAC NameS-[3-(3-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCOc1cc(C=C(CSC(C)=O)B2OC(C)(C)C(C)(C)O2)ccc1C
InChIInChI=1S/C19H27BO4S/c1-13-8-9-15(11-17(13)22-7)10-16(12-25-14(2)21)20-23-18(3,4)19(5,6)24-20/h8-11H,12H2,1-7H3
InChIKeySLRYZSYJEJJDHG-UHFFFAOYSA-N
XLogP4.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(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-chloro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804224
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-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805596
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-(4-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804589
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
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
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
S-[3-[4-bromo-3-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805668

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (CID 170804631) is S-[3-(3-methoxy-4-methylphenyl)-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-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is COc1cc(C=C(CSC(C)=O)B2OC(C)(C)C(C)(C)O2)ccc1C.
What is the InChIKey of S-[3-(3-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is SLRYZSYJEJJDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BO4S/c1-13-8-9-15(11-17(13)22-7)10-16(12-25-14(2)21)20-23-18(3,4)19(5,6)24-20/h8-11H,12H2,1-7H3.
What are the key properties of S-[3-(3-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
S-[3-(3-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 362.30 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 170804631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).