dimethyl-phenyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane

C25H46OSSi — CID 170689114

IUPACdimethyl-phenyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane
SMILESCC(C)OCCSCCCCCCCCCCCC[Si](C)(C)c1ccccc1
InChIInChI=1S/C25H46OSSi/c1-24(2)26-20-22-27-21-16-11-9-7-5-6-8-10-12-17-23-28(3,4)25-18-14-13-15-19-25/h13-15,18-19,24H,5-12,16-17,20-23H2,1-4H3
InChIKeyXTQDOPPIKNWFCH-UHFFFAOYSA-N
MW422.80 g/mol
LogP7.66
Rot. Bonds18

About dimethyl-phenyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane

dimethyl-phenyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane (PubChem CID 170689114) has the molecular formula C25H46OSSi and a molecular weight of 422.80 g/mol. Its IUPAC name is dimethyl-phenyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane.

Molecular Properties

Compound Namedimethyl-phenyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane
PubChem CID170689114
Molecular FormulaC25H46OSSi
Molecular Weight422.80 g/mol
Exact Mass422.30
IUPAC Namedimethyl-phenyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane
SMILESCC(C)OCCSCCCCCCCCCCCC[Si](C)(C)c1ccccc1
InChIInChI=1S/C25H46OSSi/c1-24(2)26-20-22-27-21-16-11-9-7-5-6-8-10-12-17-23-28(3,4)25-18-14-13-15-19-25/h13-15,18-19,24H,5-12,16-17,20-23H2,1-4H3
InChIKeyXTQDOPPIKNWFCH-UHFFFAOYSA-N
XLogP7.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.80
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-phenyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane?
The IUPAC name of dimethyl-phenyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane (CID 170689114) is dimethyl-phenyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane.
What is the SMILES notation for dimethyl-phenyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane?
The canonical SMILES for dimethyl-phenyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane is CC(C)OCCSCCCCCCCCCCCC[Si](C)(C)c1ccccc1.
What is the InChIKey of dimethyl-phenyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane?
The InChIKey is XTQDOPPIKNWFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46OSSi/c1-24(2)26-20-22-27-21-16-11-9-7-5-6-8-10-12-17-23-28(3,4)25-18-14-13-15-19-25/h13-15,18-19,24H,5-12,16-17,20-23H2,1-4H3.
What are the key properties of dimethyl-phenyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane?
dimethyl-phenyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane has a molecular weight of 422.80 g/mol, XLogP of 7.66, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-phenyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane is sourced from PubChem (CID 170689114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).