3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate

C11H24O4SSi — CID 173149088

IUPAC3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate
SMILESCOC([SiH3])(CCCSCCCOC(C)=O)OC
InChIInChI=1S/C11H24O4SSi/c1-10(12)15-7-5-9-16-8-4-6-11(17,13-2)14-3/h4-9H2,1-3,17H3
InChIKeyYATGBMDIUCVOJA-UHFFFAOYSA-N
MW280.46 g/mol
LogP0.76
Rot. Bonds10

About 3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate

3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate (PubChem CID 173149088) has the molecular formula C11H24O4SSi and a molecular weight of 280.46 g/mol. Its IUPAC name is 3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate.

Molecular Properties

Compound Name3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate
PubChem CID173149088
Molecular FormulaC11H24O4SSi
Molecular Weight280.46 g/mol
Exact Mass280.12
IUPAC Name3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate
SMILESCOC([SiH3])(CCCSCCCOC(C)=O)OC
InChIInChI=1S/C11H24O4SSi/c1-10(12)15-7-5-9-16-8-4-6-11(17,13-2)14-3/h4-9H2,1-3,17H3
InChIKeyYATGBMDIUCVOJA-UHFFFAOYSA-N
XLogP0.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxy-4,5,5-trimethoxy-5-silylpentyl) acetate
CID 175195246
(4,4-dichloro-4-silylbutyl) acetate
CID 173246962
2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
CID 174721857
3-thiocyanatopropyl acetate
CID 10820856
11-acetyloxyundecyl acetate
CID 87784419
2,2-bis(4-acetyloxybutyl)propanedioic acid
CID 122217541
2-[3-(dimethylamino)propylsulfanyl]ethyl acetate
CID 165003519
5-acetyloxy-2-(dimethylamino)-2-methylpentanoic acid
CID 174754144
methane;4-methoxybutyl acetate
CID 160669604
2-(6,6-difluorohexylsulfanyl)ethyl acetate
CID 174722080
4,4-diethylhexyl acetate
CID 150852527
2-(hydroxymethylsulfanyl)ethyl acetate
CID 141072584

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate?
The IUPAC name of 3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate (CID 173149088) is 3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate.
What is the SMILES notation for 3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate?
The canonical SMILES for 3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate is COC([SiH3])(CCCSCCCOC(C)=O)OC.
What is the InChIKey of 3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate?
The InChIKey is YATGBMDIUCVOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O4SSi/c1-10(12)15-7-5-9-16-8-4-6-11(17,13-2)14-3/h4-9H2,1-3,17H3.
What are the key properties of 3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate?
3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate has a molecular weight of 280.46 g/mol, XLogP of 0.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate is sourced from PubChem (CID 173149088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).