O-ethyl [5-(4-chlorophenyl)-5-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]sulfanylmethanethioate

C20H28BClO4S2 — CID 102303405

IUPACO-ethyl [5-(4-chlorophenyl)-5-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(=O)c1ccc(Cl)cc1)CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H28BClO4S2/c1-6-24-18(27)28-16(13-21-25-19(2,3)20(4,5)26-21)11-12-17(23)14-7-9-15(22)10-8-14/h7-10,16H,6,11-13H2,1-5H3
InChIKeyVYXVHQUZCFQYMA-UHFFFAOYSA-N
MW442.84 g/mol
LogP5.82
Rot. Bonds8

About O-ethyl [5-(4-chlorophenyl)-5-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]sulfanylmethanethioate

O-ethyl [5-(4-chlorophenyl)-5-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]sulfanylmethanethioate (PubChem CID 102303405) has the molecular formula C20H28BClO4S2 and a molecular weight of 442.84 g/mol. Its IUPAC name is O-ethyl [5-(4-chlorophenyl)-5-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [5-(4-chlorophenyl)-5-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]sulfanylmethanethioate
PubChem CID102303405
Molecular FormulaC20H28BClO4S2
Molecular Weight442.84 g/mol
Exact Mass442.12
IUPAC NameO-ethyl [5-(4-chlorophenyl)-5-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(=O)c1ccc(Cl)cc1)CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H28BClO4S2/c1-6-24-18(27)28-16(13-21-25-19(2,3)20(4,5)26-21)11-12-17(23)14-7-9-15(22)10-8-14/h7-10,16H,6,11-13H2,1-5H3
InChIKeyVYXVHQUZCFQYMA-UHFFFAOYSA-N
XLogP5.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.84
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl [1-(4-bromophenyl)-1-oxodecan-4-yl]sulfanylmethanethioate
CID 11339433
4-amino-1-(4-chlorophenyl)pentan-1-one
CID 116571618
O-ethyl [5-(2,4-difluorophenyl)-5-oxo-1-trimethylsilylpentan-2-yl]sulfanylmethanethioate
CID 15863567
diethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate
CID 102177888
[(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate
CID 154585613
ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate
CID 10827391
1-(4-chlorophenyl)-3-ethoxypropan-1-one
CID 115601476
1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
CID 132558417
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 14923350
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
ethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate
CID 18671703

Frequently Asked Questions

What is the IUPAC name of O-ethyl [5-(4-chlorophenyl)-5-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [5-(4-chlorophenyl)-5-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]sulfanylmethanethioate (CID 102303405) is O-ethyl [5-(4-chlorophenyl)-5-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [5-(4-chlorophenyl)-5-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [5-(4-chlorophenyl)-5-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(CCC(=O)c1ccc(Cl)cc1)CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of O-ethyl [5-(4-chlorophenyl)-5-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]sulfanylmethanethioate?
The InChIKey is VYXVHQUZCFQYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BClO4S2/c1-6-24-18(27)28-16(13-21-25-19(2,3)20(4,5)26-21)11-12-17(23)14-7-9-15(22)10-8-14/h7-10,16H,6,11-13H2,1-5H3.
What are the key properties of O-ethyl [5-(4-chlorophenyl)-5-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]sulfanylmethanethioate?
O-ethyl [5-(4-chlorophenyl)-5-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]sulfanylmethanethioate has a molecular weight of 442.84 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [5-(4-chlorophenyl)-5-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 102303405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).