3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one

C26H50O4S3Si — CID 167556877

IUPAC3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one
SMILESCCOCCC[Si](CCCSC(C)C(C)=O)(CCCSC(C)C(C)=O)CCCSC(C)C(C)=O
InChIInChI=1S/C26H50O4S3Si/c1-8-30-13-9-17-34(18-10-14-31-24(5)21(2)27,19-11-15-32-25(6)22(3)28)20-12-16-33-26(7)23(4)29/h24-26H,8-20H2,1-7H3
InChIKeyZDDMDQAJSYIWKD-UHFFFAOYSA-N
MW550.97 g/mol
LogP7.16
Rot. Bonds23

About 3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one

3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one (PubChem CID 167556877) has the molecular formula C26H50O4S3Si and a molecular weight of 550.97 g/mol. Its IUPAC name is 3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one.

Molecular Properties

Compound Name3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one
PubChem CID167556877
Molecular FormulaC26H50O4S3Si
Molecular Weight550.97 g/mol
Exact Mass550.26
IUPAC Name3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one
SMILESCCOCCC[Si](CCCSC(C)C(C)=O)(CCCSC(C)C(C)=O)CCCSC(C)C(C)=O
InChIInChI=1S/C26H50O4S3Si/c1-8-30-13-9-17-34(18-10-14-31-24(5)21(2)27,19-11-15-32-25(6)22(3)28)20-12-16-33-26(7)23(4)29/h24-26H,8-20H2,1-7H3
InChIKeyZDDMDQAJSYIWKD-UHFFFAOYSA-N
XLogP7.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.97
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one with MolForge

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Related Compounds

3-[4-ethoxy-7-(3-oxobutan-2-ylsulfanyl)-4-[3-(3-oxobutan-2-ylsulfanyl)propyl]heptyl]sulfanylbutan-2-one
CID 167659364
6-ethoxy-3-ethylhexan-2-one
CID 65180817
3-ethoxypropyl-tris[3-[tris(3-trimethoxysilylpropyl)silyl]propyl]silane
CID 157122968
N-(5-ethoxypentan-2-yl)acetamide
CID 89138295
(2S)-2-butylsulfanylpropanoyl chloride
CID 135809761
2-[2-(3-tributylsilylpropoxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 140661842
3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid
CID 65176721
bis(3-ethoxypropyl) 2-methylpropanedioate
CID 101278684
N-(3-ethoxypropyl)-2-methylbutanamide
CID 88934597
methyl 5-ethoxy-2-methylpentanoate
CID 123669552
2-[4-ethoxybutanoyl(propan-2-yl)amino]acetic acid
CID 78980705
3-ethoxypropyl acetate
CID 14847874

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one?
The IUPAC name of 3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one (CID 167556877) is 3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one.
What is the SMILES notation for 3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one?
The canonical SMILES for 3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one is CCOCCC[Si](CCCSC(C)C(C)=O)(CCCSC(C)C(C)=O)CCCSC(C)C(C)=O.
What is the InChIKey of 3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one?
The InChIKey is ZDDMDQAJSYIWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4S3Si/c1-8-30-13-9-17-34(18-10-14-31-24(5)21(2)27,19-11-15-32-25(6)22(3)28)20-12-16-33-26(7)23(4)29/h24-26H,8-20H2,1-7H3.
What are the key properties of 3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one?
3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one has a molecular weight of 550.97 g/mol, XLogP of 7.16, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-ethoxypropyl-bis[3-(3-oxobutan-2-ylsulfanyl)propyl]silyl]propylsulfanyl]butan-2-one is sourced from PubChem (CID 167556877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).