1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione

C21H31BClNO3S — CID 175633583

IUPAC1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione
SMILESCC(C)(C)C(=S)N1CCOCC1c1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H31BClNO3S/c1-19(2,3)18(28)24-8-9-25-13-17(24)14-10-15(12-16(23)11-14)22-26-20(4,5)21(6,7)27-22/h10-12,17H,8-9,13H2,1-7H3
InChIKeyVBJDKEPAXRHWKP-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.39
Rot. Bonds2

About 1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione

1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione (PubChem CID 175633583) has the molecular formula C21H31BClNO3S and a molecular weight of 423.82 g/mol. Its IUPAC name is 1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione.

Molecular Properties

Compound Name1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione
PubChem CID175633583
Molecular FormulaC21H31BClNO3S
Molecular Weight423.82 g/mol
Exact Mass423.18
IUPAC Name1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione
SMILESCC(C)(C)C(=S)N1CCOCC1c1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H31BClNO3S/c1-19(2,3)18(28)24-8-9-25-13-17(24)14-10-15(12-16(23)11-14)22-26-20(4,5)21(6,7)27-22/h10-12,17H,8-9,13H2,1-7H3
InChIKeyVBJDKEPAXRHWKP-UHFFFAOYSA-N
XLogP4.39
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal
CID 178181793
tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 174053574
3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylmorpholine
CID 171499390
tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate
CID 171499389
tert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate
CID 171499225
tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate
CID 58316134
3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 166093297
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098
1-[(3R)-3-[3-chloro-5-(4-fluorophenyl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 177307092
3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 172645592
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70300773

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione?
The IUPAC name of 1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione (CID 175633583) is 1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione.
What is the SMILES notation for 1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione?
The canonical SMILES for 1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione is CC(C)(C)C(=S)N1CCOCC1c1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione?
The InChIKey is VBJDKEPAXRHWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BClNO3S/c1-19(2,3)18(28)24-8-9-25-13-17(24)14-10-15(12-16(23)11-14)22-26-20(4,5)21(6,7)27-22/h10-12,17H,8-9,13H2,1-7H3.
What are the key properties of 1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione?
1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione has a molecular weight of 423.82 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-4-yl]-2,2-dimethylpropane-1-thione is sourced from PubChem (CID 175633583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).