1-[(3R)-3-benzylsulfanyl-5,5-difluoropent-4-enyl]-4-phenylmethoxybenzene

C25H24F2OS — CID 162623295

IUPAC1-[(3R)-3-benzylsulfanyl-5,5-difluoropent-4-enyl]-4-phenylmethoxybenzene
SMILESFC(F)=CC(CCc1ccc(OCc2ccccc2)cc1)SCc1ccccc1
InChIInChI=1S/C25H24F2OS/c26-25(27)17-24(29-19-22-9-5-2-6-10-22)16-13-20-11-14-23(15-12-20)28-18-21-7-3-1-4-8-21/h1-12,14-15,17,24H,13,16,18-19H2
InChIKeyMHNJKASLCJRYKD-UHFFFAOYSA-N
MW410.53 g/mol
LogP7.28
Rot. Bonds10

About 1-[(3R)-3-benzylsulfanyl-5,5-difluoropent-4-enyl]-4-phenylmethoxybenzene

1-[(3R)-3-benzylsulfanyl-5,5-difluoropent-4-enyl]-4-phenylmethoxybenzene (PubChem CID 162623295) has the molecular formula C25H24F2OS and a molecular weight of 410.53 g/mol. Its IUPAC name is 1-[(3R)-3-benzylsulfanyl-5,5-difluoropent-4-enyl]-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-[(3R)-3-benzylsulfanyl-5,5-difluoropent-4-enyl]-4-phenylmethoxybenzene
PubChem CID162623295
Molecular FormulaC25H24F2OS
Molecular Weight410.53 g/mol
Exact Mass410.15
IUPAC Name1-[(3R)-3-benzylsulfanyl-5,5-difluoropent-4-enyl]-4-phenylmethoxybenzene
SMILESFC(F)=CC(CCc1ccc(OCc2ccccc2)cc1)SCc1ccccc1
InChIInChI=1S/C25H24F2OS/c26-25(27)17-24(29-19-22-9-5-2-6-10-22)16-13-20-11-14-23(15-12-20)28-18-21-7-3-1-4-8-21/h1-12,14-15,17,24H,13,16,18-19H2
InChIKeyMHNJKASLCJRYKD-UHFFFAOYSA-N
XLogP7.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-benzylsulfanyl-5,5-difluoropent-4-enyl]-4-phenylmethoxybenzene?
The IUPAC name of 1-[(3R)-3-benzylsulfanyl-5,5-difluoropent-4-enyl]-4-phenylmethoxybenzene (CID 162623295) is 1-[(3R)-3-benzylsulfanyl-5,5-difluoropent-4-enyl]-4-phenylmethoxybenzene.
What is the SMILES notation for 1-[(3R)-3-benzylsulfanyl-5,5-difluoropent-4-enyl]-4-phenylmethoxybenzene?
The canonical SMILES for 1-[(3R)-3-benzylsulfanyl-5,5-difluoropent-4-enyl]-4-phenylmethoxybenzene is FC(F)=CC(CCc1ccc(OCc2ccccc2)cc1)SCc1ccccc1.
What is the InChIKey of 1-[(3R)-3-benzylsulfanyl-5,5-difluoropent-4-enyl]-4-phenylmethoxybenzene?
The InChIKey is MHNJKASLCJRYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2OS/c26-25(27)17-24(29-19-22-9-5-2-6-10-22)16-13-20-11-14-23(15-12-20)28-18-21-7-3-1-4-8-21/h1-12,14-15,17,24H,13,16,18-19H2.
What are the key properties of 1-[(3R)-3-benzylsulfanyl-5,5-difluoropent-4-enyl]-4-phenylmethoxybenzene?
1-[(3R)-3-benzylsulfanyl-5,5-difluoropent-4-enyl]-4-phenylmethoxybenzene has a molecular weight of 410.53 g/mol, XLogP of 7.28, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-benzylsulfanyl-5,5-difluoropent-4-enyl]-4-phenylmethoxybenzene is sourced from PubChem (CID 162623295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).