1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol

C27H32F2OSSi — CID 122399185

IUPAC1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol
SMILESC[Si](C)(C)C#CCC[C@@H]1C=C[C@@H](CC(O)(c2ccccc2)C(F)(F)Sc2ccccc2)C1
InChIInChI=1S/C27H32F2OSSi/c1-32(2,3)19-11-10-12-22-17-18-23(20-22)21-26(30,24-13-6-4-7-14-24)27(28,29)31-25-15-8-5-9-16-25/h4-9,13-18,22-23,30H,10,12,20-21H2,1-3H3/t22-,23-,26?/m1/s1
InChIKeyUSTVGTCDZNJIQP-JIISWEIGSA-N
MW470.70 g/mol
LogP7.50
Rot. Bonds8

About 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol

1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol (PubChem CID 122399185) has the molecular formula C27H32F2OSSi and a molecular weight of 470.70 g/mol. Its IUPAC name is 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol
PubChem CID122399185
Molecular FormulaC27H32F2OSSi
Molecular Weight470.70 g/mol
Exact Mass470.19
IUPAC Name1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol
SMILESC[Si](C)(C)C#CCC[C@@H]1C=C[C@@H](CC(O)(c2ccccc2)C(F)(F)Sc2ccccc2)C1
InChIInChI=1S/C27H32F2OSSi/c1-32(2,3)19-11-10-12-22-17-18-23(20-22)21-26(30,24-13-6-4-7-14-24)27(28,29)31-25-15-8-5-9-16-25/h4-9,13-18,22-23,30H,10,12,20-21H2,1-3H3/t22-,23-,26?/m1/s1
InChIKeyUSTVGTCDZNJIQP-JIISWEIGSA-N
XLogP7.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol?
The IUPAC name of 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol (CID 122399185) is 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol.
What is the SMILES notation for 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol?
The canonical SMILES for 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol is C[Si](C)(C)C#CCC[C@@H]1C=C[C@@H](CC(O)(c2ccccc2)C(F)(F)Sc2ccccc2)C1.
What is the InChIKey of 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol?
The InChIKey is USTVGTCDZNJIQP-JIISWEIGSA-N. The full InChI is InChI=1S/C27H32F2OSSi/c1-32(2,3)19-11-10-12-22-17-18-23(20-22)21-26(30,24-13-6-4-7-14-24)27(28,29)31-25-15-8-5-9-16-25/h4-9,13-18,22-23,30H,10,12,20-21H2,1-3H3/t22-,23-,26?/m1/s1.
What are the key properties of 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol?
1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol has a molecular weight of 470.70 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol is sourced from PubChem (CID 122399185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).