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

C36H52F2OSSn — CID 135026750

IUPAC1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-tributylstannylbut-3-enyl)cyclopent-2-en-1-yl]propan-2-ol
SMILESCCCC[Sn](C=CCC[C@@H]1C=C[C@@H](CC(O)(c2ccccc2)C(F)(F)Sc2ccccc2)C1)(CCCC)CCCC
InChIInChI=1S/C24H25F2OS.3C4H9.Sn/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;3*1-3-4-2;/h1-2,4-9,11-16,19-20,27H,3,10,17-18H2;3*1,3-4H2,2H3;/t19-,20-,23?;;;;/m1..../s1
InChIKeyCCXHACQTHIOYCM-NNKSPBCOSA-N
MW689.59 g/mol
LogP11.57
Rot. Bonds19

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

1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-tributylstannylbut-3-enyl)cyclopent-2-en-1-yl]propan-2-ol (PubChem CID 135026750) has the molecular formula C36H52F2OSSn and a molecular weight of 689.59 g/mol. Its IUPAC name is 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-tributylstannylbut-3-enyl)cyclopent-2-en-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-tributylstannylbut-3-enyl)cyclopent-2-en-1-yl]propan-2-ol
PubChem CID135026750
Molecular FormulaC36H52F2OSSn
Molecular Weight689.59 g/mol
Exact Mass690.27
IUPAC Name1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-tributylstannylbut-3-enyl)cyclopent-2-en-1-yl]propan-2-ol
SMILESCCCC[Sn](C=CCC[C@@H]1C=C[C@@H](CC(O)(c2ccccc2)C(F)(F)Sc2ccccc2)C1)(CCCC)CCCC
InChIInChI=1S/C24H25F2OS.3C4H9.Sn/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;3*1-3-4-2;/h1-2,4-9,11-16,19-20,27H,3,10,17-18H2;3*1,3-4H2,2H3;/t19-,20-,23?;;;;/m1..../s1
InChIKeyCCXHACQTHIOYCM-NNKSPBCOSA-N
XLogP11.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.59
LogP ≤ 511.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-tributylstannylbut-3-enyl)cyclopent-2-en-1-yl]propan-2-ol?
The IUPAC name of 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) is 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-tributylstannylbut-3-enyl)cyclopent-2-en-1-yl]propan-2-ol.
What is the SMILES notation for 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-tributylstannylbut-3-enyl)cyclopent-2-en-1-yl]propan-2-ol?
The canonical SMILES for 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-tributylstannylbut-3-enyl)cyclopent-2-en-1-yl]propan-2-ol is CCCC[Sn](C=CCC[C@@H]1C=C[C@@H](CC(O)(c2ccccc2)C(F)(F)Sc2ccccc2)C1)(CCCC)CCCC.
What is the InChIKey of 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-tributylstannylbut-3-enyl)cyclopent-2-en-1-yl]propan-2-ol?
The InChIKey is CCXHACQTHIOYCM-NNKSPBCOSA-N. The full InChI is InChI=1S/C24H25F2OS.3C4H9.Sn/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;3*1-3-4-2;/h1-2,4-9,11-16,19-20,27H,3,10,17-18H2;3*1,3-4H2,2H3;/t19-,20-,23?;;;;/m1..../s1.
What are the key properties of 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-tributylstannylbut-3-enyl)cyclopent-2-en-1-yl]propan-2-ol?
1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-tributylstannylbut-3-enyl)cyclopent-2-en-1-yl]propan-2-ol has a molecular weight of 689.59 g/mol, XLogP of 11.57, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-tributylstannylbut-3-enyl)cyclopent-2-en-1-yl]propan-2-ol is sourced from PubChem (CID 135026750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).