2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide

C21H45NO2SSi — CID 90318368

IUPAC2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide
SMILESCCCCCCCCCCCCOCC(O[Si](C)(C)C(C)(C)C)C(N)=S
InChIInChI=1S/C21H45NO2SSi/c1-7-8-9-10-11-12-13-14-15-16-17-23-18-19(20(22)25)24-26(5,6)21(2,3)4/h19H,7-18H2,1-6H3,(H2,22,25)
InChIKeyMSOIXAAFGPTBQY-UHFFFAOYSA-N
MW403.75 g/mol
LogP6.60
Rot. Bonds16

About 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide

2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide (PubChem CID 90318368) has the molecular formula C21H45NO2SSi and a molecular weight of 403.75 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide
PubChem CID90318368
Molecular FormulaC21H45NO2SSi
Molecular Weight403.75 g/mol
Exact Mass403.29
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide
SMILESCCCCCCCCCCCCOCC(O[Si](C)(C)C(C)(C)C)C(N)=S
InChIInChI=1S/C21H45NO2SSi/c1-7-8-9-10-11-12-13-14-15-16-17-23-18-19(20(22)25)24-26(5,6)21(2,3)4/h19H,7-18H2,1-6H3,(H2,22,25)
InChIKeyMSOIXAAFGPTBQY-UHFFFAOYSA-N
XLogP6.60
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.75
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile
CID 152762097
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol
CID 162458935
1-butoxypropan-2-yloxy-tert-butyl-dimethylsilane
CID 91697262
3-[tert-butyl(dimethyl)silyl]oxyoctadecan-2-one
CID 46237114
tert-butyl-hexacosoxy-dimethylsilane
CID 6430213
1-(tert-butylamino)-3-hexadecoxypropan-2-ol
CID 3067046
tert-butyl-dimethyl-tridecan-2-yloxysilane
CID 102272520
tert-butyl-dimethyl-pentadecan-2-yloxysilane
CID 6430239
tert-butyl-[(Z)-1-iodo-3-methylnon-2-en-4-yl]oxy-dimethylsilane
CID 134846992
3-hexoxypropanethioamide
CID 29002450
benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol
CID 175428188
(1-heptadecoxy-3-trimethylsilyloxypropan-2-yl)oxy-trimethylsilane
CID 91733516

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide (CID 90318368) is 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide is CCCCCCCCCCCCOCC(O[Si](C)(C)C(C)(C)C)C(N)=S.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide?
The InChIKey is MSOIXAAFGPTBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO2SSi/c1-7-8-9-10-11-12-13-14-15-16-17-23-18-19(20(22)25)24-26(5,6)21(2,3)4/h19H,7-18H2,1-6H3,(H2,22,25).
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide?
2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide has a molecular weight of 403.75 g/mol, XLogP of 6.60, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide is sourced from PubChem (CID 90318368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).