2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde

C18H29NO4SSi — CID 10249406

IUPAC2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde
SMILESCC(C)(C)[Si](C)(C)OCCCCCSc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C18H29NO4SSi/c1-18(2,3)25(4,5)23-11-7-6-8-12-24-17-10-9-16(19(21)22)13-15(17)14-20/h9-10,13-14H,6-8,11-12H2,1-5H3
InChIKeyBYYHEKDTMYSDFU-UHFFFAOYSA-N
MW383.59 g/mol
LogP5.69
Rot. Bonds10

About 2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde

2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde (PubChem CID 10249406) has the molecular formula C18H29NO4SSi and a molecular weight of 383.59 g/mol. Its IUPAC name is 2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde
PubChem CID10249406
Molecular FormulaC18H29NO4SSi
Molecular Weight383.59 g/mol
Exact Mass383.16
IUPAC Name2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde
SMILESCC(C)(C)[Si](C)(C)OCCCCCSc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C18H29NO4SSi/c1-18(2,3)25(4,5)23-11-7-6-8-12-24-17-10-9-16(19(21)22)13-15(17)14-20/h9-10,13-14H,6-8,11-12H2,1-5H3
InChIKeyBYYHEKDTMYSDFU-UHFFFAOYSA-N
XLogP5.69
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.59
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-nitrobenzaldehyde
CID 58342218
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
2-[4-(1,3-dioxoisoindol-5-yl)butylsulfanyl]-5-nitrobenzaldehyde
CID 57294380
3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-nitrobenzaldehyde
CID 22436279
2-decoxy-5-nitrobenzaldehyde
CID 25058968
2-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]benzaldehyde
CID 175203615
1-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-nitrobenzene-1,2-diamine
CID 168827188
2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide
CID 114234657
tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane
CID 134112604
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde
CID 113242780
2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]phenyl]methylidene]-3-oxobutanoate
CID 10414415

Frequently Asked Questions

What is the IUPAC name of 2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde?
The IUPAC name of 2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde (CID 10249406) is 2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde is CC(C)(C)[Si](C)(C)OCCCCCSc1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde?
The InChIKey is BYYHEKDTMYSDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4SSi/c1-18(2,3)25(4,5)23-11-7-6-8-12-24-17-10-9-16(19(21)22)13-15(17)14-20/h9-10,13-14H,6-8,11-12H2,1-5H3.
What are the key properties of 2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde?
2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde has a molecular weight of 383.59 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-5-nitrobenzaldehyde is sourced from PubChem (CID 10249406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).