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

C28H31F5OSSi — CID 122399187

IUPAC1,1-difluoro-1-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]-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)(c2ccc(C(F)(F)F)cc2)C(F)(F)Sc2ccccc2)C1
InChIInChI=1S/C28H31F5OSSi/c1-36(2,3)18-8-7-9-21-12-13-22(19-21)20-26(34,23-14-16-24(17-15-23)27(29,30)31)28(32,33)35-25-10-5-4-6-11-25/h4-6,10-17,21-22,34H,7,9,19-20H2,1-3H3/t21-,22-,26?/m1/s1
InChIKeyVGJVZILVFNESAN-CYTNGZNCSA-N
MW538.70 g/mol
LogP8.52
Rot. Bonds8

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

1,1-difluoro-1-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol (PubChem CID 122399187) has the molecular formula C28H31F5OSSi and a molecular weight of 538.70 g/mol. Its IUPAC name is 1,1-difluoro-1-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-1-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol
PubChem CID122399187
Molecular FormulaC28H31F5OSSi
Molecular Weight538.70 g/mol
Exact Mass538.18
IUPAC Name1,1-difluoro-1-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]-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)(c2ccc(C(F)(F)F)cc2)C(F)(F)Sc2ccccc2)C1
InChIInChI=1S/C28H31F5OSSi/c1-36(2,3)18-8-7-9-21-12-13-22(19-21)20-26(34,23-14-16-24(17-15-23)27(29,30)31)28(32,33)35-25-10-5-4-6-11-25/h4-6,10-17,21-22,34H,7,9,19-20H2,1-3H3/t21-,22-,26?/m1/s1
InChIKeyVGJVZILVFNESAN-CYTNGZNCSA-N
XLogP8.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 58.52
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

US9771320, Example 10
CID 118212056
US9771320, Example 125
CID 118220706
1,1,1,3,3,3-Hexafluoro-2-(4-(p-tolylthio)phenyl)propan-2-ol
CID 52949995
US9771320, Example 2
CID 118220742
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
2-[4-[2-(Benzenesulfonyl)propan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 9979879
1,1,1,3,3,3-Hexafluoro-2-[2-[2-(2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol
CID 59095269
1,1,1,3,3,3-Hexafluoro-2-(4-(((4-fluoro-3-methylphenyl)thio)methyl)phenyl)propan-2-ol
CID 118208108
1-(4-Methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 139688117
1,1,1,3,3,3-Hexafluoro-2-[4-(4-phenylsulfanylphenyl)phenyl]propan-2-ol
CID 144337562
1,1,1,3,3,3-Hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonylhexan-3-yl]phenyl]propan-2-ol
CID 174987383

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]-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-2-[4-(trifluoromethyl)phenyl]-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol (CID 122399187) is 1,1-difluoro-1-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]-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-2-[4-(trifluoromethyl)phenyl]-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-2-[4-(trifluoromethyl)phenyl]-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)(c2ccc(C(F)(F)F)cc2)C(F)(F)Sc2ccccc2)C1.
What is the InChIKey of 1,1-difluoro-1-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol?
The InChIKey is VGJVZILVFNESAN-CYTNGZNCSA-N. The full InChI is InChI=1S/C28H31F5OSSi/c1-36(2,3)18-8-7-9-21-12-13-22(19-21)20-26(34,23-14-16-24(17-15-23)27(29,30)31)28(32,33)35-25-10-5-4-6-11-25/h4-6,10-17,21-22,34H,7,9,19-20H2,1-3H3/t21-,22-,26?/m1/s1.
What are the key properties of 1,1-difluoro-1-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol?
1,1-difluoro-1-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol has a molecular weight of 538.70 g/mol, XLogP of 8.52, 8 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-2-[4-(trifluoromethyl)phenyl]-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol is sourced from PubChem (CID 122399187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).