3-propyl-1-sulfanyl-7-triethoxysilylheptan-2-one

C16H34O4SSi — CID 174868826

IUPAC3-propyl-1-sulfanyl-7-triethoxysilylheptan-2-one
SMILESCCCC(CCCC[Si](OCC)(OCC)OCC)C(=O)CS
InChIInChI=1S/C16H34O4SSi/c1-5-11-15(16(17)14-21)12-9-10-13-22(18-6-2,19-7-3)20-8-4/h15,21H,5-14H2,1-4H3
InChIKeyZXQBCEYCDYLIHZ-UHFFFAOYSA-N
MW350.60 g/mol
LogP4.12
Rot. Bonds15

About 3-propyl-1-sulfanyl-7-triethoxysilylheptan-2-one

3-propyl-1-sulfanyl-7-triethoxysilylheptan-2-one (PubChem CID 174868826) has the molecular formula C16H34O4SSi and a molecular weight of 350.60 g/mol. Its IUPAC name is 3-propyl-1-sulfanyl-7-triethoxysilylheptan-2-one.

Molecular Properties

Compound Name3-propyl-1-sulfanyl-7-triethoxysilylheptan-2-one
PubChem CID174868826
Molecular FormulaC16H34O4SSi
Molecular Weight350.60 g/mol
Exact Mass350.19
IUPAC Name3-propyl-1-sulfanyl-7-triethoxysilylheptan-2-one
SMILESCCCC(CCCC[Si](OCC)(OCC)OCC)C(=O)CS
InChIInChI=1S/C16H34O4SSi/c1-5-11-15(16(17)14-21)12-9-10-13-22(18-6-2,19-7-3)20-8-4/h15,21H,5-14H2,1-4H3
InChIKeyZXQBCEYCDYLIHZ-UHFFFAOYSA-N
XLogP4.12
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7,9-dimethyl-1,15-bis(triethoxysilyl)pentadecan-8-one
CID 87594295
1,9-bis(triethoxysilyl)nonan-5-one
CID 158928265
triethoxy(10-triethoxysilyldecyl)silane
CID 14439044
4,6-dimethyl-1,9-bis(triethoxysilyl)nonan-5-one
CID 87593623
8-[diethoxy(methoxy)silyl]octan-4-one
CID 162505528
(2-hydroxy-6-triethoxysilylhexyl) carbamate
CID 154262289
29-triethoxysilylnonacosane-1-thiol
CID 87683851
20-triethoxysilylicosane-1-thiol
CID 87684173
37-triethoxysilylheptatriacontan-1-ol
CID 87684596
triethoxy(nonyl)silane;triethoxy(octyl)silane
CID 175508301
triethoxy(henicosyl)silane
CID 141362894
dodecyl(triethoxy)silane;tridecane
CID 174970002

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-sulfanyl-7-triethoxysilylheptan-2-one?
The IUPAC name of 3-propyl-1-sulfanyl-7-triethoxysilylheptan-2-one (CID 174868826) is 3-propyl-1-sulfanyl-7-triethoxysilylheptan-2-one.
What is the SMILES notation for 3-propyl-1-sulfanyl-7-triethoxysilylheptan-2-one?
The canonical SMILES for 3-propyl-1-sulfanyl-7-triethoxysilylheptan-2-one is CCCC(CCCC[Si](OCC)(OCC)OCC)C(=O)CS.
What is the InChIKey of 3-propyl-1-sulfanyl-7-triethoxysilylheptan-2-one?
The InChIKey is ZXQBCEYCDYLIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4SSi/c1-5-11-15(16(17)14-21)12-9-10-13-22(18-6-2,19-7-3)20-8-4/h15,21H,5-14H2,1-4H3.
What are the key properties of 3-propyl-1-sulfanyl-7-triethoxysilylheptan-2-one?
3-propyl-1-sulfanyl-7-triethoxysilylheptan-2-one has a molecular weight of 350.60 g/mol, XLogP of 4.12, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-sulfanyl-7-triethoxysilylheptan-2-one is sourced from PubChem (CID 174868826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).