3-(dibutoxymethoxysilyl)propane-1-thiol

C12H28O3SSi — CID 154161928

IUPAC3-(dibutoxymethoxysilyl)propane-1-thiol
SMILESCCCCOC(OCCCC)O[SiH2]CCCS
InChIInChI=1S/C12H28O3SSi/c1-3-5-8-13-12(14-9-6-4-2)15-17-11-7-10-16/h12,16H,3-11,17H2,1-2H3
InChIKeyOWWKULDJJFACLB-UHFFFAOYSA-N
MW280.51 g/mol
LogP2.74
Rot. Bonds13

About 3-(dibutoxymethoxysilyl)propane-1-thiol

3-(dibutoxymethoxysilyl)propane-1-thiol (PubChem CID 154161928) has the molecular formula C12H28O3SSi and a molecular weight of 280.51 g/mol. Its IUPAC name is 3-(dibutoxymethoxysilyl)propane-1-thiol.

Molecular Properties

Compound Name3-(dibutoxymethoxysilyl)propane-1-thiol
PubChem CID154161928
Molecular FormulaC12H28O3SSi
Molecular Weight280.51 g/mol
Exact Mass280.15
IUPAC Name3-(dibutoxymethoxysilyl)propane-1-thiol
SMILESCCCCOC(OCCCC)O[SiH2]CCCS
InChIInChI=1S/C12H28O3SSi/c1-3-5-8-13-12(14-9-6-4-2)15-17-11-7-10-16/h12,16H,3-11,17H2,1-2H3
InChIKeyOWWKULDJJFACLB-UHFFFAOYSA-N
XLogP2.74
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.51
LogP ≤ 52.74
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-(dibutoxymethoxysilyl)propane-1-thiol?
The IUPAC name of 3-(dibutoxymethoxysilyl)propane-1-thiol (CID 154161928) is 3-(dibutoxymethoxysilyl)propane-1-thiol.
What is the SMILES notation for 3-(dibutoxymethoxysilyl)propane-1-thiol?
The canonical SMILES for 3-(dibutoxymethoxysilyl)propane-1-thiol is CCCCOC(OCCCC)O[SiH2]CCCS.
What is the InChIKey of 3-(dibutoxymethoxysilyl)propane-1-thiol?
The InChIKey is OWWKULDJJFACLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O3SSi/c1-3-5-8-13-12(14-9-6-4-2)15-17-11-7-10-16/h12,16H,3-11,17H2,1-2H3.
What are the key properties of 3-(dibutoxymethoxysilyl)propane-1-thiol?
3-(dibutoxymethoxysilyl)propane-1-thiol has a molecular weight of 280.51 g/mol, XLogP of 2.74, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutoxymethoxysilyl)propane-1-thiol is sourced from PubChem (CID 154161928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).