3-(1,1-dibutoxyethoxysilyl)propane-1-thiol

C13H30O3SSi — CID 170842545

IUPAC3-(1,1-dibutoxyethoxysilyl)propane-1-thiol
SMILESCCCCOC(C)(OCCCC)O[SiH2]CCCS
InChIInChI=1S/C13H30O3SSi/c1-4-6-9-14-13(3,15-10-7-5-2)16-18-12-8-11-17/h17H,4-12,18H2,1-3H3
InChIKeyJKCCOBGKVAUVSK-UHFFFAOYSA-N
MW294.53 g/mol
LogP3.13
Rot. Bonds13

About 3-(1,1-dibutoxyethoxysilyl)propane-1-thiol

3-(1,1-dibutoxyethoxysilyl)propane-1-thiol (PubChem CID 170842545) has the molecular formula C13H30O3SSi and a molecular weight of 294.53 g/mol. Its IUPAC name is 3-(1,1-dibutoxyethoxysilyl)propane-1-thiol.

Molecular Properties

Compound Name3-(1,1-dibutoxyethoxysilyl)propane-1-thiol
PubChem CID170842545
Molecular FormulaC13H30O3SSi
Molecular Weight294.53 g/mol
Exact Mass294.17
IUPAC Name3-(1,1-dibutoxyethoxysilyl)propane-1-thiol
SMILESCCCCOC(C)(OCCCC)O[SiH2]CCCS
InChIInChI=1S/C13H30O3SSi/c1-4-6-9-14-13(3,15-10-7-5-2)16-18-12-8-11-17/h17H,4-12,18H2,1-3H3
InChIKeyJKCCOBGKVAUVSK-UHFFFAOYSA-N
XLogP3.13
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.53
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dibutoxyethoxysilyl)propane-1-thiol?
The IUPAC name of 3-(1,1-dibutoxyethoxysilyl)propane-1-thiol (CID 170842545) is 3-(1,1-dibutoxyethoxysilyl)propane-1-thiol.
What is the SMILES notation for 3-(1,1-dibutoxyethoxysilyl)propane-1-thiol?
The canonical SMILES for 3-(1,1-dibutoxyethoxysilyl)propane-1-thiol is CCCCOC(C)(OCCCC)O[SiH2]CCCS.
What is the InChIKey of 3-(1,1-dibutoxyethoxysilyl)propane-1-thiol?
The InChIKey is JKCCOBGKVAUVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30O3SSi/c1-4-6-9-14-13(3,15-10-7-5-2)16-18-12-8-11-17/h17H,4-12,18H2,1-3H3.
What are the key properties of 3-(1,1-dibutoxyethoxysilyl)propane-1-thiol?
3-(1,1-dibutoxyethoxysilyl)propane-1-thiol has a molecular weight of 294.53 g/mol, XLogP of 3.13, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dibutoxyethoxysilyl)propane-1-thiol is sourced from PubChem (CID 170842545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).