N-benzyl-4-[tert-butyl(diphenyl)silyl]oxybutanethioamide

C27H33NOSSi — CID 10972356

IUPACN-benzyl-4-[tert-butyl(diphenyl)silyl]oxybutanethioamide
SMILESCC(C)(C)[Si](OCCCC(=S)NCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33NOSSi/c1-27(2,3)31(24-16-9-5-10-17-24,25-18-11-6-12-19-25)29-21-13-20-26(30)28-22-23-14-7-4-8-15-23/h4-12,14-19H,13,20-22H2,1-3H3,(H,28,30)
InChIKeyDNOLNMHATVWBBK-UHFFFAOYSA-N
MW447.72 g/mol
LogP5.46
Rot. Bonds9

About N-benzyl-4-[tert-butyl(diphenyl)silyl]oxybutanethioamide

N-benzyl-4-[tert-butyl(diphenyl)silyl]oxybutanethioamide (PubChem CID 10972356) has the molecular formula C27H33NOSSi and a molecular weight of 447.72 g/mol. Its IUPAC name is N-benzyl-4-[tert-butyl(diphenyl)silyl]oxybutanethioamide.

Molecular Properties

Compound NameN-benzyl-4-[tert-butyl(diphenyl)silyl]oxybutanethioamide
PubChem CID10972356
Molecular FormulaC27H33NOSSi
Molecular Weight447.72 g/mol
Exact Mass447.21
IUPAC NameN-benzyl-4-[tert-butyl(diphenyl)silyl]oxybutanethioamide
SMILESCC(C)(C)[Si](OCCCC(=S)NCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33NOSSi/c1-27(2,3)31(24-16-9-5-10-17-24,25-18-11-6-12-19-25)29-21-13-20-26(30)28-22-23-14-7-4-8-15-23/h4-12,14-19H,13,20-22H2,1-3H3,(H,28,30)
InChIKeyDNOLNMHATVWBBK-UHFFFAOYSA-N
XLogP5.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.72
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[tert-butyl(diphenyl)silyl]oxybutanethioamide?
The IUPAC name of N-benzyl-4-[tert-butyl(diphenyl)silyl]oxybutanethioamide (CID 10972356) is N-benzyl-4-[tert-butyl(diphenyl)silyl]oxybutanethioamide.
What is the SMILES notation for N-benzyl-4-[tert-butyl(diphenyl)silyl]oxybutanethioamide?
The canonical SMILES for N-benzyl-4-[tert-butyl(diphenyl)silyl]oxybutanethioamide is CC(C)(C)[Si](OCCCC(=S)NCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-4-[tert-butyl(diphenyl)silyl]oxybutanethioamide?
The InChIKey is DNOLNMHATVWBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NOSSi/c1-27(2,3)31(24-16-9-5-10-17-24,25-18-11-6-12-19-25)29-21-13-20-26(30)28-22-23-14-7-4-8-15-23/h4-12,14-19H,13,20-22H2,1-3H3,(H,28,30).
What are the key properties of N-benzyl-4-[tert-butyl(diphenyl)silyl]oxybutanethioamide?
N-benzyl-4-[tert-butyl(diphenyl)silyl]oxybutanethioamide has a molecular weight of 447.72 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[tert-butyl(diphenyl)silyl]oxybutanethioamide is sourced from PubChem (CID 10972356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).