2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid

C19H24BClO5S — CID 170805178

IUPAC2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid
SMILESCC(=O)SCC(=Cc1cc(Cl)ccc1CC(=O)O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H24BClO5S/c1-12(22)27-11-15(20-25-18(2,3)19(4,5)26-20)8-14-9-16(21)7-6-13(14)10-17(23)24/h6-9H,10-11H2,1-5H3,(H,23,24)
InChIKeyFCBKVEZRXQRNRT-UHFFFAOYSA-N
MW410.73 g/mol
LogP4.26
Rot. Bonds6

About 2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid

2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid (PubChem CID 170805178) has the molecular formula C19H24BClO5S and a molecular weight of 410.73 g/mol. Its IUPAC name is 2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid
PubChem CID170805178
Molecular FormulaC19H24BClO5S
Molecular Weight410.73 g/mol
Exact Mass410.11
IUPAC Name2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid
SMILESCC(=O)SCC(=Cc1cc(Cl)ccc1CC(=O)O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H24BClO5S/c1-12(22)27-11-15(20-25-18(2,3)19(4,5)26-20)8-14-9-16(21)7-6-13(14)10-17(23)24/h6-9H,10-11H2,1-5H3,(H,23,24)
InChIKeyFCBKVEZRXQRNRT-UHFFFAOYSA-N
XLogP4.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.73
LogP ≤ 54.26
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'}

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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
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
2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetic acid
CID 170804996
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-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804589
S-[3-(2-chloro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804236
S-[3-(2,5-difluoro-4-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805038
S-[3-(4-amino-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804393
2-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-chlorophenyl]acetic acid
CID 170806808
S-[3-(3-chloro-2-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804617
3-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxybenzoic acid
CID 170805047
S-[3-(2-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804178

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid?
The IUPAC name of 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) is 2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid?
The canonical SMILES for 2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid is CC(=O)SCC(=Cc1cc(Cl)ccc1CC(=O)O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid?
The InChIKey is FCBKVEZRXQRNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BClO5S/c1-12(22)27-11-15(20-25-18(2,3)19(4,5)26-20)8-14-9-16(21)7-6-13(14)10-17(23)24/h6-9H,10-11H2,1-5H3,(H,23,24).
What are the key properties of 2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid?
2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid has a molecular weight of 410.73 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid is sourced from PubChem (CID 170805178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).