1-[diethoxymethyl(propyl)silyl]-3-sulfanyloctan-1-one

C16H34O3SSi — CID 123893868

IUPAC1-[diethoxymethyl(propyl)silyl]-3-sulfanyloctan-1-one
SMILESCCCCCC(S)CC(=O)[SiH](CCC)C(OCC)OCC
InChIInChI=1S/C16H34O3SSi/c1-5-9-10-11-14(20)13-15(17)21(12-6-2)16(18-7-3)19-8-4/h14,16,20-21H,5-13H2,1-4H3
InChIKeyQSVUOPFZUJKNKQ-UHFFFAOYSA-N
MW334.60 g/mol
LogP3.94
Rot. Bonds14

About 1-[diethoxymethyl(propyl)silyl]-3-sulfanyloctan-1-one

1-[diethoxymethyl(propyl)silyl]-3-sulfanyloctan-1-one (PubChem CID 123893868) has the molecular formula C16H34O3SSi and a molecular weight of 334.60 g/mol. Its IUPAC name is 1-[diethoxymethyl(propyl)silyl]-3-sulfanyloctan-1-one.

Molecular Properties

Compound Name1-[diethoxymethyl(propyl)silyl]-3-sulfanyloctan-1-one
PubChem CID123893868
Molecular FormulaC16H34O3SSi
Molecular Weight334.60 g/mol
Exact Mass334.20
IUPAC Name1-[diethoxymethyl(propyl)silyl]-3-sulfanyloctan-1-one
SMILESCCCCCC(S)CC(=O)[SiH](CCC)C(OCC)OCC
InChIInChI=1S/C16H34O3SSi/c1-5-9-10-11-14(20)13-15(17)21(12-6-2)16(18-7-3)19-8-4/h14,16,20-21H,5-13H2,1-4H3
InChIKeyQSVUOPFZUJKNKQ-UHFFFAOYSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-sulfanyldecanoate
CID 54128261
3-sulfanylhenicosanoic acid
CID 57128835
dodecane-6-thiol
CID 18757094
1-ethoxyhexyl 2-sulfanylheptanoate
CID 18962164
4-ethoxytridecan-2-one
CID 89225856
4-sulfanyldecanoic acid
CID 57100118
10-sulfanyloctadecanoic acid
CID 57260678
2-ethoxyicosanoic acid
CID 86106777
3-ethoxyundecan-2-one
CID 10262699
1-aminotetradecane-2-thiol
CID 151563194
2-ethoxytridecane
CID 54143367
methyl 9,12-bis(sulfanyl)octadecanoate
CID 170848337

Frequently Asked Questions

What is the IUPAC name of 1-[diethoxymethyl(propyl)silyl]-3-sulfanyloctan-1-one?
The IUPAC name of 1-[diethoxymethyl(propyl)silyl]-3-sulfanyloctan-1-one (CID 123893868) is 1-[diethoxymethyl(propyl)silyl]-3-sulfanyloctan-1-one.
What is the SMILES notation for 1-[diethoxymethyl(propyl)silyl]-3-sulfanyloctan-1-one?
The canonical SMILES for 1-[diethoxymethyl(propyl)silyl]-3-sulfanyloctan-1-one is CCCCCC(S)CC(=O)[SiH](CCC)C(OCC)OCC.
What is the InChIKey of 1-[diethoxymethyl(propyl)silyl]-3-sulfanyloctan-1-one?
The InChIKey is QSVUOPFZUJKNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O3SSi/c1-5-9-10-11-14(20)13-15(17)21(12-6-2)16(18-7-3)19-8-4/h14,16,20-21H,5-13H2,1-4H3.
What are the key properties of 1-[diethoxymethyl(propyl)silyl]-3-sulfanyloctan-1-one?
1-[diethoxymethyl(propyl)silyl]-3-sulfanyloctan-1-one has a molecular weight of 334.60 g/mol, XLogP of 3.94, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diethoxymethyl(propyl)silyl]-3-sulfanyloctan-1-one is sourced from PubChem (CID 123893868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).