3-[[4-(butylsulfanylmethyl)phenyl]methylsulfanyl]propyl-trimethoxysilane

C18H32O3S2Si — CID 59503032

IUPAC3-[[4-(butylsulfanylmethyl)phenyl]methylsulfanyl]propyl-trimethoxysilane
SMILESCCCCSCc1ccc(CSCCC[Si](OC)(OC)OC)cc1
InChIInChI=1S/C18H32O3S2Si/c1-5-6-12-22-15-17-8-10-18(11-9-17)16-23-13-7-14-24(19-2,20-3)21-4/h8-11H,5-7,12-16H2,1-4H3
InChIKeyNSKVRRUILDBHCE-UHFFFAOYSA-N
MW388.67 g/mol
LogP5.22
Rot. Bonds14

About 3-[[4-(butylsulfanylmethyl)phenyl]methylsulfanyl]propyl-trimethoxysilane

3-[[4-(butylsulfanylmethyl)phenyl]methylsulfanyl]propyl-trimethoxysilane (PubChem CID 59503032) has the molecular formula C18H32O3S2Si and a molecular weight of 388.67 g/mol. Its IUPAC name is 3-[[4-(butylsulfanylmethyl)phenyl]methylsulfanyl]propyl-trimethoxysilane.

Molecular Properties

Compound Name3-[[4-(butylsulfanylmethyl)phenyl]methylsulfanyl]propyl-trimethoxysilane
PubChem CID59503032
Molecular FormulaC18H32O3S2Si
Molecular Weight388.67 g/mol
Exact Mass388.16
IUPAC Name3-[[4-(butylsulfanylmethyl)phenyl]methylsulfanyl]propyl-trimethoxysilane
SMILESCCCCSCc1ccc(CSCCC[Si](OC)(OC)OC)cc1
InChIInChI=1S/C18H32O3S2Si/c1-5-6-12-22-15-17-8-10-18(11-9-17)16-23-13-7-14-24(19-2,20-3)21-4/h8-11H,5-7,12-16H2,1-4H3
InChIKeyNSKVRRUILDBHCE-UHFFFAOYSA-N
XLogP5.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.67
LogP ≤ 55.22
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(butylsulfanylmethyl)phenyl]methylsulfanyl]propyl-trimethoxysilane?
The IUPAC name of 3-[[4-(butylsulfanylmethyl)phenyl]methylsulfanyl]propyl-trimethoxysilane (CID 59503032) is 3-[[4-(butylsulfanylmethyl)phenyl]methylsulfanyl]propyl-trimethoxysilane.
What is the SMILES notation for 3-[[4-(butylsulfanylmethyl)phenyl]methylsulfanyl]propyl-trimethoxysilane?
The canonical SMILES for 3-[[4-(butylsulfanylmethyl)phenyl]methylsulfanyl]propyl-trimethoxysilane is CCCCSCc1ccc(CSCCC[Si](OC)(OC)OC)cc1.
What is the InChIKey of 3-[[4-(butylsulfanylmethyl)phenyl]methylsulfanyl]propyl-trimethoxysilane?
The InChIKey is NSKVRRUILDBHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3S2Si/c1-5-6-12-22-15-17-8-10-18(11-9-17)16-23-13-7-14-24(19-2,20-3)21-4/h8-11H,5-7,12-16H2,1-4H3.
What are the key properties of 3-[[4-(butylsulfanylmethyl)phenyl]methylsulfanyl]propyl-trimethoxysilane?
3-[[4-(butylsulfanylmethyl)phenyl]methylsulfanyl]propyl-trimethoxysilane has a molecular weight of 388.67 g/mol, XLogP of 5.22, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(butylsulfanylmethyl)phenyl]methylsulfanyl]propyl-trimethoxysilane is sourced from PubChem (CID 59503032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).