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

C21H28F2OSSi — CID 122399190

IUPAC1,1-difluoro-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)C(F)(F)Sc2ccccc2)C1
InChIInChI=1S/C21H28F2OSSi/c1-26(2,3)14-8-7-9-17-12-13-18(15-17)16-20(24)21(22,23)25-19-10-5-4-6-11-19/h4-6,10-13,17-18,20,24H,7,9,15-16H2,1-3H3/t17-,18-,20?/m1/s1
InChIKeyYIJLHSXCRRMBNF-KUBVQFIISA-N
MW394.60 g/mol
LogP5.98
Rot. Bonds7

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

1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol (PubChem CID 122399190) has the molecular formula C21H28F2OSSi and a molecular weight of 394.60 g/mol. Its IUPAC name is 1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol
PubChem CID122399190
Molecular FormulaC21H28F2OSSi
Molecular Weight394.60 g/mol
Exact Mass394.16
IUPAC Name1,1-difluoro-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)C(F)(F)Sc2ccccc2)C1
InChIInChI=1S/C21H28F2OSSi/c1-26(2,3)14-8-7-9-17-12-13-18(15-17)16-20(24)21(22,23)25-19-10-5-4-6-11-19/h4-6,10-13,17-18,20,24H,7,9,15-16H2,1-3H3/t17-,18-,20?/m1/s1
InChIKeyYIJLHSXCRRMBNF-KUBVQFIISA-N
XLogP5.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.98
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-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-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol (CID 122399190) is 1,1-difluoro-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-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-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)C(F)(F)Sc2ccccc2)C1.
What is the InChIKey of 1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol?
The InChIKey is YIJLHSXCRRMBNF-KUBVQFIISA-N. The full InChI is InChI=1S/C21H28F2OSSi/c1-26(2,3)14-8-7-9-17-12-13-18(15-17)16-20(24)21(22,23)25-19-10-5-4-6-11-19/h4-6,10-13,17-18,20,24H,7,9,15-16H2,1-3H3/t17-,18-,20?/m1/s1.
What are the key properties of 1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol?
1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol has a molecular weight of 394.60 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol is sourced from PubChem (CID 122399190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).