3-(2-phenylsulfanylphenyl)hex-1-ynyl-tri(propan-2-yl)silane

C27H38SSi — CID 164667799

IUPAC3-(2-phenylsulfanylphenyl)hex-1-ynyl-tri(propan-2-yl)silane
SMILESCCCC(C#C[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1Sc1ccccc1
InChIInChI=1S/C27H38SSi/c1-8-14-24(19-20-29(21(2)3,22(4)5)23(6)7)26-17-12-13-18-27(26)28-25-15-10-9-11-16-25/h9-13,15-18,21-24H,8,14H2,1-7H3
InChIKeyAICZPHACRKWITA-UHFFFAOYSA-N
MW422.75 g/mol
LogP8.94
Rot. Bonds8

About 3-(2-phenylsulfanylphenyl)hex-1-ynyl-tri(propan-2-yl)silane

3-(2-phenylsulfanylphenyl)hex-1-ynyl-tri(propan-2-yl)silane (PubChem CID 164667799) has the molecular formula C27H38SSi and a molecular weight of 422.75 g/mol. Its IUPAC name is 3-(2-phenylsulfanylphenyl)hex-1-ynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name3-(2-phenylsulfanylphenyl)hex-1-ynyl-tri(propan-2-yl)silane
PubChem CID164667799
Molecular FormulaC27H38SSi
Molecular Weight422.75 g/mol
Exact Mass422.25
IUPAC Name3-(2-phenylsulfanylphenyl)hex-1-ynyl-tri(propan-2-yl)silane
SMILESCCCC(C#C[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1Sc1ccccc1
InChIInChI=1S/C27H38SSi/c1-8-14-24(19-20-29(21(2)3,22(4)5)23(6)7)26-17-12-13-18-27(26)28-25-15-10-9-11-16-25/h9-13,15-18,21-24H,8,14H2,1-7H3
InChIKeyAICZPHACRKWITA-UHFFFAOYSA-N
XLogP8.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.75
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2-phenylsulfanylphenyl)hex-1-ynyl-tri(propan-2-yl)silane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylsulfanylphenyl)hex-1-ynyl-tri(propan-2-yl)silane?
The IUPAC name of 3-(2-phenylsulfanylphenyl)hex-1-ynyl-tri(propan-2-yl)silane (CID 164667799) is 3-(2-phenylsulfanylphenyl)hex-1-ynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 3-(2-phenylsulfanylphenyl)hex-1-ynyl-tri(propan-2-yl)silane?
The canonical SMILES for 3-(2-phenylsulfanylphenyl)hex-1-ynyl-tri(propan-2-yl)silane is CCCC(C#C[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1Sc1ccccc1.
What is the InChIKey of 3-(2-phenylsulfanylphenyl)hex-1-ynyl-tri(propan-2-yl)silane?
The InChIKey is AICZPHACRKWITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38SSi/c1-8-14-24(19-20-29(21(2)3,22(4)5)23(6)7)26-17-12-13-18-27(26)28-25-15-10-9-11-16-25/h9-13,15-18,21-24H,8,14H2,1-7H3.
What are the key properties of 3-(2-phenylsulfanylphenyl)hex-1-ynyl-tri(propan-2-yl)silane?
3-(2-phenylsulfanylphenyl)hex-1-ynyl-tri(propan-2-yl)silane has a molecular weight of 422.75 g/mol, XLogP of 8.94, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylsulfanylphenyl)hex-1-ynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 164667799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).