6-methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol

C19H27F3OSSi — CID 78143496

IUPAC6-methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol
SMILESCSc1ccccc1C(C)(C)CC(O)(CC#C[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C19H27F3OSSi/c1-17(2,15-10-7-8-11-16(15)24-3)14-18(23,19(20,21)22)12-9-13-25(4,5)6/h7-8,10-11,23H,12,14H2,1-6H3
InChIKeyAJYOPHAMVWFNFA-UHFFFAOYSA-N
MW388.57 g/mol
LogP5.64
Rot. Bonds5

About 6-methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol

6-methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol (PubChem CID 78143496) has the molecular formula C19H27F3OSSi and a molecular weight of 388.57 g/mol. Its IUPAC name is 6-methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol.

Molecular Properties

Compound Name6-methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol
PubChem CID78143496
Molecular FormulaC19H27F3OSSi
Molecular Weight388.57 g/mol
Exact Mass388.15
IUPAC Name6-methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol
SMILESCSc1ccccc1C(C)(C)CC(O)(CC#C[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C19H27F3OSSi/c1-17(2,15-10-7-8-11-16(15)24-3)14-18(23,19(20,21)22)12-9-13-25(4,5)6/h7-8,10-11,23H,12,14H2,1-6H3
InChIKeyAJYOPHAMVWFNFA-UHFFFAOYSA-N
XLogP5.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.57
LogP ≤ 55.64
H-Bond Donors ≤ 51
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 6-methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol?
The IUPAC name of 6-methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol (CID 78143496) is 6-methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol.
What is the SMILES notation for 6-methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol?
The canonical SMILES for 6-methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol is CSc1ccccc1C(C)(C)CC(O)(CC#C[Si](C)(C)C)C(F)(F)F.
What is the InChIKey of 6-methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol?
The InChIKey is AJYOPHAMVWFNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3OSSi/c1-17(2,15-10-7-8-11-16(15)24-3)14-18(23,19(20,21)22)12-9-13-25(4,5)6/h7-8,10-11,23H,12,14H2,1-6H3.
What are the key properties of 6-methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol?
6-methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol has a molecular weight of 388.57 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol is sourced from PubChem (CID 78143496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).