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

C18H24BClO3S — CID 170804236

IUPACS-[3-(2-chloro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1ccc(C)cc1Cl)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H24BClO3S/c1-12-7-8-14(16(20)9-12)10-15(11-24-13(2)21)19-22-17(3,4)18(5,6)23-19/h7-10H,11H2,1-6H3
InChIKeyKYXZHMFHCMOMSC-UHFFFAOYSA-N
MW366.72 g/mol
LogP4.94
Rot. Bonds4

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

S-[3-(2-chloro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (PubChem CID 170804236) has the molecular formula C18H24BClO3S and a molecular weight of 366.72 g/mol. Its IUPAC name is S-[3-(2-chloro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-chloro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
PubChem CID170804236
Molecular FormulaC18H24BClO3S
Molecular Weight366.72 g/mol
Exact Mass366.12
IUPAC NameS-[3-(2-chloro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1ccc(C)cc1Cl)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H24BClO3S/c1-12-7-8-14(16(20)9-12)10-15(11-24-13(2)21)19-22-17(3,4)18(5,6)23-19/h7-10H,11H2,1-6H3
InChIKeyKYXZHMFHCMOMSC-UHFFFAOYSA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.72
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-chloro-2-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804580
S-[3-(2-bromo-4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805624
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-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804589
S-[3-(3-chloro-2-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804617
2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid
CID 170805178
S-[3-(2-chloroquinolin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805354
S-[3-(4-amino-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804393
S-[3-(2-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804178
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
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-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805349

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-chloro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-chloro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (CID 170804236) is S-[3-(2-chloro-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-(2-chloro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-chloro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is CC(=O)SCC(=Cc1ccc(C)cc1Cl)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of S-[3-(2-chloro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is KYXZHMFHCMOMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BClO3S/c1-12-7-8-14(16(20)9-12)10-15(11-24-13(2)21)19-22-17(3,4)18(5,6)23-19/h7-10H,11H2,1-6H3.
What are the key properties of S-[3-(2-chloro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
S-[3-(2-chloro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 366.72 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-chloro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 170804236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).