3-[(1R,4S)-4-but-3-ynylcyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol

C24H24F2OS — CID 135026693

IUPAC3-[(1R,4S)-4-but-3-ynylcyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol
SMILESC#CCC[C@@H]1C=C[C@@H](CC(O)(c2ccccc2)C(F)(F)Sc2ccccc2)C1
InChIInChI=1S/C24H24F2OS/c1-2-3-10-19-15-16-20(17-19)18-23(27,21-11-6-4-7-12-21)24(25,26)28-22-13-8-5-9-14-22/h1,4-9,11-16,19-20,27H,3,10,17-18H2/t19-,20-,23?/m1/s1
InChIKeyBAKWMOOSFKAJKW-VJOPYQGCSA-N
MW398.52 g/mol
LogP6.26
Rot. Bonds8

About 3-[(1R,4S)-4-but-3-ynylcyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol

3-[(1R,4S)-4-but-3-ynylcyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol (PubChem CID 135026693) has the molecular formula C24H24F2OS and a molecular weight of 398.52 g/mol. Its IUPAC name is 3-[(1R,4S)-4-but-3-ynylcyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol.

Molecular Properties

Compound Name3-[(1R,4S)-4-but-3-ynylcyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol
PubChem CID135026693
Molecular FormulaC24H24F2OS
Molecular Weight398.52 g/mol
Exact Mass398.15
IUPAC Name3-[(1R,4S)-4-but-3-ynylcyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol
SMILESC#CCC[C@@H]1C=C[C@@H](CC(O)(c2ccccc2)C(F)(F)Sc2ccccc2)C1
InChIInChI=1S/C24H24F2OS/c1-2-3-10-19-15-16-20(17-19)18-23(27,21-11-6-4-7-12-21)24(25,26)28-22-13-8-5-9-14-22/h1,4-9,11-16,19-20,27H,3,10,17-18H2/t19-,20-,23?/m1/s1
InChIKeyBAKWMOOSFKAJKW-VJOPYQGCSA-N
XLogP6.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-[(1R,4S)-4-but-3-ynylcyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol?
The IUPAC name of 3-[(1R,4S)-4-but-3-ynylcyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol (CID 135026693) is 3-[(1R,4S)-4-but-3-ynylcyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol.
What is the SMILES notation for 3-[(1R,4S)-4-but-3-ynylcyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol?
The canonical SMILES for 3-[(1R,4S)-4-but-3-ynylcyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol is 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-but-3-ynylcyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol?
The InChIKey is BAKWMOOSFKAJKW-VJOPYQGCSA-N. The full InChI is InChI=1S/C24H24F2OS/c1-2-3-10-19-15-16-20(17-19)18-23(27,21-11-6-4-7-12-21)24(25,26)28-22-13-8-5-9-14-22/h1,4-9,11-16,19-20,27H,3,10,17-18H2/t19-,20-,23?/m1/s1.
What are the key properties of 3-[(1R,4S)-4-but-3-ynylcyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol?
3-[(1R,4S)-4-but-3-ynylcyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol has a molecular weight of 398.52 g/mol, XLogP of 6.26, 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-but-3-ynylcyclopent-2-en-1-yl]-1,1-difluoro-2-phenyl-1-phenylsulfanylpropan-2-ol is sourced from PubChem (CID 135026693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).