4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile

C18H25NO2SSi — CID 150527966

IUPAC4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OCCCOc1ccc(C#N)c2sccc12
InChIInChI=1S/C18H25NO2SSi/c1-18(2,3)23(4,5)21-11-6-10-20-16-8-7-14(13-19)17-15(16)9-12-22-17/h7-9,12H,6,10-11H2,1-5H3
InChIKeyIDFPPHUBLUCPJZ-UHFFFAOYSA-N
MW347.56 g/mol
LogP5.56
Rot. Bonds6

About 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile

4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile (PubChem CID 150527966) has the molecular formula C18H25NO2SSi and a molecular weight of 347.56 g/mol. Its IUPAC name is 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile
PubChem CID150527966
Molecular FormulaC18H25NO2SSi
Molecular Weight347.56 g/mol
Exact Mass347.14
IUPAC Name4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OCCCOc1ccc(C#N)c2sccc12
InChIInChI=1S/C18H25NO2SSi/c1-18(2,3)23(4,5)21-11-6-10-20-16-8-7-14(13-19)17-15(16)9-12-22-17/h7-9,12H,6,10-11H2,1-5H3
InChIKeyIDFPPHUBLUCPJZ-UHFFFAOYSA-N
XLogP5.56
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-fluorobenzonitrile
CID 168990714
tert-butyl-[3-(2-chlorophenoxy)propoxy]-dimethylsilane;carbon dioxide
CID 162028338
[3,4,5-tris[3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]methanol
CID 68503107
tert-butyl-[3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]-dimethylsilane
CID 11156035
2-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]anilino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile
CID 177309411
tert-butyl-dimethyl-(8-thiophen-2-yloctoxy)silane
CID 140913096
tert-butyl-dimethyl-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]silane
CID 18346510
tert-butyl-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-dimethylsilane
CID 6430202
tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-dimethylsilane
CID 529127
tert-butyl-[10-[tert-butyl(dimethyl)silyl]oxydecoxy]-dimethylsilane
CID 6430197
3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile
CID 166136317
2-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]benzaldehyde
CID 175203615

Frequently Asked Questions

What is the IUPAC name of 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile?
The IUPAC name of 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile (CID 150527966) is 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile is CC(C)(C)[Si](C)(C)OCCCOc1ccc(C#N)c2sccc12.
What is the InChIKey of 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile?
The InChIKey is IDFPPHUBLUCPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2SSi/c1-18(2,3)23(4,5)21-11-6-10-20-16-8-7-14(13-19)17-15(16)9-12-22-17/h7-9,12H,6,10-11H2,1-5H3.
What are the key properties of 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile?
4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile has a molecular weight of 347.56 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 150527966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).