2-(3-methylsulfanylphenyl)ethynyl-tri(propan-2-yl)silane

C18H28SSi — CID 10494755

IUPAC2-(3-methylsulfanylphenyl)ethynyl-tri(propan-2-yl)silane
SMILESCSc1cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1
InChIInChI=1S/C18H28SSi/c1-14(2)20(15(3)4,16(5)6)12-11-17-9-8-10-18(13-17)19-7/h8-10,13-16H,1-7H3
InChIKeyYHHLWDCQWROESP-UHFFFAOYSA-N
MW304.57 g/mol
LogP5.98
Rot. Bonds4

About 2-(3-methylsulfanylphenyl)ethynyl-tri(propan-2-yl)silane

2-(3-methylsulfanylphenyl)ethynyl-tri(propan-2-yl)silane (PubChem CID 10494755) has the molecular formula C18H28SSi and a molecular weight of 304.57 g/mol. Its IUPAC name is 2-(3-methylsulfanylphenyl)ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-(3-methylsulfanylphenyl)ethynyl-tri(propan-2-yl)silane
PubChem CID10494755
Molecular FormulaC18H28SSi
Molecular Weight304.57 g/mol
Exact Mass304.17
IUPAC Name2-(3-methylsulfanylphenyl)ethynyl-tri(propan-2-yl)silane
SMILESCSc1cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1
InChIInChI=1S/C18H28SSi/c1-14(2)20(15(3)4,16(5)6)12-11-17-9-8-10-18(13-17)19-7/h8-10,13-16H,1-7H3
InChIKeyYHHLWDCQWROESP-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.57
LogP ≤ 55.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylphenyl)ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-(3-methylsulfanylphenyl)ethynyl-tri(propan-2-yl)silane (CID 10494755) is 2-(3-methylsulfanylphenyl)ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-(3-methylsulfanylphenyl)ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-(3-methylsulfanylphenyl)ethynyl-tri(propan-2-yl)silane is CSc1cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1.
What is the InChIKey of 2-(3-methylsulfanylphenyl)ethynyl-tri(propan-2-yl)silane?
The InChIKey is YHHLWDCQWROESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28SSi/c1-14(2)20(15(3)4,16(5)6)12-11-17-9-8-10-18(13-17)19-7/h8-10,13-16H,1-7H3.
What are the key properties of 2-(3-methylsulfanylphenyl)ethynyl-tri(propan-2-yl)silane?
2-(3-methylsulfanylphenyl)ethynyl-tri(propan-2-yl)silane has a molecular weight of 304.57 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylphenyl)ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 10494755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).