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

C22H30F2OSSi — CID 122399189

IUPAC1,1-difluoro-2-methyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol
SMILESCC(O)(C[C@@H]1C=C[C@@H](CCC#C[Si](C)(C)C)C1)C(F)(F)Sc1ccccc1
InChIInChI=1S/C22H30F2OSSi/c1-21(25,22(23,24)26-20-11-6-5-7-12-20)17-19-14-13-18(16-19)10-8-9-15-27(2,3)4/h5-7,11-14,18-19,25H,8,10,16-17H2,1-4H3/t18-,19-,21?/m1/s1
InChIKeyDOWGREPIMNEBSF-AQFHOAJTSA-N
MW408.63 g/mol
LogP6.37
Rot. Bonds7

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

1,1-difluoro-2-methyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol (PubChem CID 122399189) has the molecular formula C22H30F2OSSi and a molecular weight of 408.63 g/mol. Its IUPAC name is 1,1-difluoro-2-methyl-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-methyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol
PubChem CID122399189
Molecular FormulaC22H30F2OSSi
Molecular Weight408.63 g/mol
Exact Mass408.18
IUPAC Name1,1-difluoro-2-methyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol
SMILESCC(O)(C[C@@H]1C=C[C@@H](CCC#C[Si](C)(C)C)C1)C(F)(F)Sc1ccccc1
InChIInChI=1S/C22H30F2OSSi/c1-21(25,22(23,24)26-20-11-6-5-7-12-20)17-19-14-13-18(16-19)10-8-9-15-27(2,3)4/h5-7,11-14,18-19,25H,8,10,16-17H2,1-4H3/t18-,19-,21?/m1/s1
InChIKeyDOWGREPIMNEBSF-AQFHOAJTSA-N
XLogP6.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.37
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

(4R)-6-methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol
CID 71663373
6-Methyl-6-(2-methylsulfanylphenyl)-4-(trifluoromethyl)-1-trimethylsilylhept-1-yn-4-ol
CID 78143496
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
[1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane
CID 122399186
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
1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol
CID 122399190
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
(3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol
CID 15440591
1-[3-(Phenylsulfanyl)-3-(trimethylsilyl)prop-2-en-1-yl]cyclododecan-1-ol
CID 71402868
(3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol
CID 101124006
1-(1-Phenylsulfanyl-3-trimethylsilylprop-2-ynyl)cyclohexan-1-ol
CID 102170699

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-methyl-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-methyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol (CID 122399189) is 1,1-difluoro-2-methyl-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-methyl-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-methyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol is CC(O)(C[C@@H]1C=C[C@@H](CCC#C[Si](C)(C)C)C1)C(F)(F)Sc1ccccc1.
What is the InChIKey of 1,1-difluoro-2-methyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol?
The InChIKey is DOWGREPIMNEBSF-AQFHOAJTSA-N. The full InChI is InChI=1S/C22H30F2OSSi/c1-21(25,22(23,24)26-20-11-6-5-7-12-20)17-19-14-13-18(16-19)10-8-9-15-27(2,3)4/h5-7,11-14,18-19,25H,8,10,16-17H2,1-4H3/t18-,19-,21?/m1/s1.
What are the key properties of 1,1-difluoro-2-methyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol?
1,1-difluoro-2-methyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol has a molecular weight of 408.63 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-methyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol is sourced from PubChem (CID 122399189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).