3-[(1R,4S)-4-[4-[tert-butyl(dimethyl)silyl]but-3-ynyl]cyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol

C30H38F2OSSi — CID 122399191

IUPAC3-[(1R,4S)-4-[4-[tert-butyl(dimethyl)silyl]but-3-ynyl]cyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol
SMILESCC(C)(C)[Si](C)(C)C#CCC[C@@H]1C=C[C@@H](CC(O)(c2ccccc2)C(F)(F)Sc2ccccc2)C1
InChIInChI=1S/C30H38F2OSSi/c1-28(2,3)35(4,5)21-13-12-14-24-19-20-25(22-24)23-29(33,26-15-8-6-9-16-26)30(31,32)34-27-17-10-7-11-18-27/h6-11,15-20,24-25,33H,12,14,22-23H2,1-5H3/t24-,25-,29?/m1/s1
InChIKeyAGVZLSRNXGOEMI-COJIHYBUSA-N
MW512.78 g/mol
LogP8.67
Rot. Bonds8

About 3-[(1R,4S)-4-[4-[tert-butyl(dimethyl)silyl]but-3-ynyl]cyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol

3-[(1R,4S)-4-[4-[tert-butyl(dimethyl)silyl]but-3-ynyl]cyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol (PubChem CID 122399191) has the molecular formula C30H38F2OSSi and a molecular weight of 512.78 g/mol. Its IUPAC name is 3-[(1R,4S)-4-[4-[tert-butyl(dimethyl)silyl]but-3-ynyl]cyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol.

Molecular Properties

Compound Name3-[(1R,4S)-4-[4-[tert-butyl(dimethyl)silyl]but-3-ynyl]cyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol
PubChem CID122399191
Molecular FormulaC30H38F2OSSi
Molecular Weight512.78 g/mol
Exact Mass512.24
IUPAC Name3-[(1R,4S)-4-[4-[tert-butyl(dimethyl)silyl]but-3-ynyl]cyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol
SMILESCC(C)(C)[Si](C)(C)C#CCC[C@@H]1C=C[C@@H](CC(O)(c2ccccc2)C(F)(F)Sc2ccccc2)C1
InChIInChI=1S/C30H38F2OSSi/c1-28(2,3)35(4,5)21-13-12-14-24-19-20-25(22-24)23-29(33,26-15-8-6-9-16-26)30(31,32)34-27-17-10-7-11-18-27/h6-11,15-20,24-25,33H,12,14,22-23H2,1-5H3/t24-,25-,29?/m1/s1
InChIKeyAGVZLSRNXGOEMI-COJIHYBUSA-N
XLogP8.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 58.67
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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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(4-(p-tolylthio)phenyl)propan-2-ol
CID 52949995
(E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol
CID 102353352
2,2-Difluoro-1,1-diphenyl-4-tri(propan-2-yl)silylbut-3-yn-1-ol
CID 134846762
(E,2S)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol
CID 134930760
3-[(1R,4S)-4-but-3-ynylcyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol
CID 135026693
1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-tributylstannylbut-3-enyl)cyclopent-2-en-1-yl]propan-2-ol
CID 135026750
(E)-1,1-difluoro-2,4-diphenyl-1-phenylsulfanylbut-3-en-2-ol
CID 101906760
2,2-Difluoro-1,1-diphenyl-2-phenylsulfanylethanol
CID 101906762
1,1,1,3,3,3-Hexafluoro-2-[2-[2-(2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol
CID 59095269
1,1,1-Trifluoro-2-[2-[2-(2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol
CID 129085387
CID 135026605
CID 135026605
1-Phenyl-1-thiophen-2-yl-3-trimethylsilylprop-2-yn-1-ol
CID 135086255

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S)-4-[4-[tert-butyl(dimethyl)silyl]but-3-ynyl]cyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol?
The IUPAC name of 3-[(1R,4S)-4-[4-[tert-butyl(dimethyl)silyl]but-3-ynyl]cyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol (CID 122399191) is 3-[(1R,4S)-4-[4-[tert-butyl(dimethyl)silyl]but-3-ynyl]cyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol.
What is the SMILES notation for 3-[(1R,4S)-4-[4-[tert-butyl(dimethyl)silyl]but-3-ynyl]cyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol?
The canonical SMILES for 3-[(1R,4S)-4-[4-[tert-butyl(dimethyl)silyl]but-3-ynyl]cyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol is CC(C)(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 3-[(1R,4S)-4-[4-[tert-butyl(dimethyl)silyl]but-3-ynyl]cyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol?
The InChIKey is AGVZLSRNXGOEMI-COJIHYBUSA-N. The full InChI is InChI=1S/C30H38F2OSSi/c1-28(2,3)35(4,5)21-13-12-14-24-19-20-25(22-24)23-29(33,26-15-8-6-9-16-26)30(31,32)34-27-17-10-7-11-18-27/h6-11,15-20,24-25,33H,12,14,22-23H2,1-5H3/t24-,25-,29?/m1/s1.
What are the key properties of 3-[(1R,4S)-4-[4-[tert-butyl(dimethyl)silyl]but-3-ynyl]cyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol?
3-[(1R,4S)-4-[4-[tert-butyl(dimethyl)silyl]but-3-ynyl]cyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol has a molecular weight of 512.78 g/mol, XLogP of 8.67, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4S)-4-[4-[tert-butyl(dimethyl)silyl]but-3-ynyl]cyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol is sourced from PubChem (CID 122399191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).