2-(3-isothiocyanatopropyl)-1,1,2-trimethoxysilinane

C12H23NO3SSi — CID 174434144

IUPAC2-(3-isothiocyanatopropyl)-1,1,2-trimethoxysilinane
SMILESCOC1(CCCN=C=S)CCCC[Si]1(OC)OC
InChIInChI=1S/C12H23NO3SSi/c1-14-12(8-6-9-13-11-17)7-4-5-10-18(12,15-2)16-3/h4-10H2,1-3H3
InChIKeyMYHLZOJNHJMSHX-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.71
Rot. Bonds7

About 2-(3-isothiocyanatopropyl)-1,1,2-trimethoxysilinane

2-(3-isothiocyanatopropyl)-1,1,2-trimethoxysilinane (PubChem CID 174434144) has the molecular formula C12H23NO3SSi and a molecular weight of 289.47 g/mol. Its IUPAC name is 2-(3-isothiocyanatopropyl)-1,1,2-trimethoxysilinane.

Molecular Properties

Compound Name2-(3-isothiocyanatopropyl)-1,1,2-trimethoxysilinane
PubChem CID174434144
Molecular FormulaC12H23NO3SSi
Molecular Weight289.47 g/mol
Exact Mass289.12
IUPAC Name2-(3-isothiocyanatopropyl)-1,1,2-trimethoxysilinane
SMILESCOC1(CCCN=C=S)CCCC[Si]1(OC)OC
InChIInChI=1S/C12H23NO3SSi/c1-14-12(8-6-9-13-11-17)7-4-5-10-18(12,15-2)16-3/h4-10H2,1-3H3
InChIKeyMYHLZOJNHJMSHX-UHFFFAOYSA-N
XLogP2.71
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-isothiocyanatopropyl)-1,1,2-trimethoxysilinane?
The IUPAC name of 2-(3-isothiocyanatopropyl)-1,1,2-trimethoxysilinane (CID 174434144) is 2-(3-isothiocyanatopropyl)-1,1,2-trimethoxysilinane.
What is the SMILES notation for 2-(3-isothiocyanatopropyl)-1,1,2-trimethoxysilinane?
The canonical SMILES for 2-(3-isothiocyanatopropyl)-1,1,2-trimethoxysilinane is COC1(CCCN=C=S)CCCC[Si]1(OC)OC.
What is the InChIKey of 2-(3-isothiocyanatopropyl)-1,1,2-trimethoxysilinane?
The InChIKey is MYHLZOJNHJMSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3SSi/c1-14-12(8-6-9-13-11-17)7-4-5-10-18(12,15-2)16-3/h4-10H2,1-3H3.
What are the key properties of 2-(3-isothiocyanatopropyl)-1,1,2-trimethoxysilinane?
2-(3-isothiocyanatopropyl)-1,1,2-trimethoxysilinane has a molecular weight of 289.47 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isothiocyanatopropyl)-1,1,2-trimethoxysilinane is sourced from PubChem (CID 174434144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).