3-benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane

C15H24O3SSi — CID 67021730

IUPAC3-benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane
SMILESC=CCO[Si](CCCSCc1ccccc1)(OC)OC
InChIInChI=1S/C15H24O3SSi/c1-4-11-18-20(16-2,17-3)13-8-12-19-14-15-9-6-5-7-10-15/h4-7,9-10H,1,8,11-14H2,2-3H3
InChIKeySJVSLVYRIONIIJ-UHFFFAOYSA-N
MW312.51 g/mol
LogP3.74
Rot. Bonds11

About 3-benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane

3-benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane (PubChem CID 67021730) has the molecular formula C15H24O3SSi and a molecular weight of 312.51 g/mol. Its IUPAC name is 3-benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane.

Molecular Properties

Compound Name3-benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane
PubChem CID67021730
Molecular FormulaC15H24O3SSi
Molecular Weight312.51 g/mol
Exact Mass312.12
IUPAC Name3-benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane
SMILESC=CCO[Si](CCCSCc1ccccc1)(OC)OC
InChIInChI=1S/C15H24O3SSi/c1-4-11-18-20(16-2,17-3)13-8-12-19-14-15-9-6-5-7-10-15/h4-7,9-10H,1,8,11-14H2,2-3H3
InChIKeySJVSLVYRIONIIJ-UHFFFAOYSA-N
XLogP3.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane?
The IUPAC name of 3-benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane (CID 67021730) is 3-benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane.
What is the SMILES notation for 3-benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane?
The canonical SMILES for 3-benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane is C=CCO[Si](CCCSCc1ccccc1)(OC)OC.
What is the InChIKey of 3-benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane?
The InChIKey is SJVSLVYRIONIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3SSi/c1-4-11-18-20(16-2,17-3)13-8-12-19-14-15-9-6-5-7-10-15/h4-7,9-10H,1,8,11-14H2,2-3H3.
What are the key properties of 3-benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane?
3-benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane has a molecular weight of 312.51 g/mol, XLogP of 3.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane is sourced from PubChem (CID 67021730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).