2-[4-(5-tert-butyl-1,3-dithian-2-yl)-2-fluorophenyl]ethynyl-trimethylsilane

C19H27FS2Si — CID 22421086

IUPAC2-[4-(5-tert-butyl-1,3-dithian-2-yl)-2-fluorophenyl]ethynyl-trimethylsilane
SMILESCC(C)(C)C1CSC(c2ccc(C#C[Si](C)(C)C)c(F)c2)SC1
InChIInChI=1S/C19H27FS2Si/c1-19(2,3)16-12-21-18(22-13-16)15-8-7-14(17(20)11-15)9-10-23(4,5)6/h7-8,11,16,18H,12-13H2,1-6H3
InChIKeyKQFUTGKXFKWFOO-UHFFFAOYSA-N
MW366.64 g/mol
LogP6.20
Rot. Bonds1

About 2-[4-(5-tert-butyl-1,3-dithian-2-yl)-2-fluorophenyl]ethynyl-trimethylsilane

2-[4-(5-tert-butyl-1,3-dithian-2-yl)-2-fluorophenyl]ethynyl-trimethylsilane (PubChem CID 22421086) has the molecular formula C19H27FS2Si and a molecular weight of 366.64 g/mol. Its IUPAC name is 2-[4-(5-tert-butyl-1,3-dithian-2-yl)-2-fluorophenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[4-(5-tert-butyl-1,3-dithian-2-yl)-2-fluorophenyl]ethynyl-trimethylsilane
PubChem CID22421086
Molecular FormulaC19H27FS2Si
Molecular Weight366.64 g/mol
Exact Mass366.13
IUPAC Name2-[4-(5-tert-butyl-1,3-dithian-2-yl)-2-fluorophenyl]ethynyl-trimethylsilane
SMILESCC(C)(C)C1CSC(c2ccc(C#C[Si](C)(C)C)c(F)c2)SC1
InChIInChI=1S/C19H27FS2Si/c1-19(2,3)16-12-21-18(22-13-16)15-8-7-14(17(20)11-15)9-10-23(4,5)6/h7-8,11,16,18H,12-13H2,1-6H3
InChIKeyKQFUTGKXFKWFOO-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.64
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-(5-tert-butyl-1,3-dithian-2-yl)-2-fluorophenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[4-(5-tert-butyl-1,3-dithian-2-yl)-2-fluorophenyl]ethynyl-trimethylsilane (CID 22421086) is 2-[4-(5-tert-butyl-1,3-dithian-2-yl)-2-fluorophenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[4-(5-tert-butyl-1,3-dithian-2-yl)-2-fluorophenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[4-(5-tert-butyl-1,3-dithian-2-yl)-2-fluorophenyl]ethynyl-trimethylsilane is CC(C)(C)C1CSC(c2ccc(C#C[Si](C)(C)C)c(F)c2)SC1.
What is the InChIKey of 2-[4-(5-tert-butyl-1,3-dithian-2-yl)-2-fluorophenyl]ethynyl-trimethylsilane?
The InChIKey is KQFUTGKXFKWFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FS2Si/c1-19(2,3)16-12-21-18(22-13-16)15-8-7-14(17(20)11-15)9-10-23(4,5)6/h7-8,11,16,18H,12-13H2,1-6H3.
What are the key properties of 2-[4-(5-tert-butyl-1,3-dithian-2-yl)-2-fluorophenyl]ethynyl-trimethylsilane?
2-[4-(5-tert-butyl-1,3-dithian-2-yl)-2-fluorophenyl]ethynyl-trimethylsilane has a molecular weight of 366.64 g/mol, XLogP of 6.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-tert-butyl-1,3-dithian-2-yl)-2-fluorophenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 22421086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).