1-[(3R)-5,5-difluoro-3-(3-methylphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene

C25H24F2OS — CID 162623347

IUPAC1-[(3R)-5,5-difluoro-3-(3-methylphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene
SMILESCc1cccc(SC(C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C25H24F2OS/c1-19-6-5-9-23(16-19)29-24(17-25(26)27)15-12-20-10-13-22(14-11-20)28-18-21-7-3-2-4-8-21/h2-11,13-14,16-17,24H,12,15,18H2,1H3
InChIKeyBXGOIBZXEKFDBK-UHFFFAOYSA-N
MW410.53 g/mol
LogP7.45
Rot. Bonds9

About 1-[(3R)-5,5-difluoro-3-(3-methylphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene

1-[(3R)-5,5-difluoro-3-(3-methylphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene (PubChem CID 162623347) has the molecular formula C25H24F2OS and a molecular weight of 410.53 g/mol. Its IUPAC name is 1-[(3R)-5,5-difluoro-3-(3-methylphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-[(3R)-5,5-difluoro-3-(3-methylphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene
PubChem CID162623347
Molecular FormulaC25H24F2OS
Molecular Weight410.53 g/mol
Exact Mass410.15
IUPAC Name1-[(3R)-5,5-difluoro-3-(3-methylphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene
SMILESCc1cccc(SC(C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C25H24F2OS/c1-19-6-5-9-23(16-19)29-24(17-25(26)27)15-12-20-10-13-22(14-11-20)28-18-21-7-3-2-4-8-21/h2-11,13-14,16-17,24H,12,15,18H2,1H3
InChIKeyBXGOIBZXEKFDBK-UHFFFAOYSA-N
XLogP7.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5,5-difluoro-3-(3-methylphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene?
The IUPAC name of 1-[(3R)-5,5-difluoro-3-(3-methylphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene (CID 162623347) is 1-[(3R)-5,5-difluoro-3-(3-methylphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene.
What is the SMILES notation for 1-[(3R)-5,5-difluoro-3-(3-methylphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene?
The canonical SMILES for 1-[(3R)-5,5-difluoro-3-(3-methylphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene is Cc1cccc(SC(C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of 1-[(3R)-5,5-difluoro-3-(3-methylphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene?
The InChIKey is BXGOIBZXEKFDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2OS/c1-19-6-5-9-23(16-19)29-24(17-25(26)27)15-12-20-10-13-22(14-11-20)28-18-21-7-3-2-4-8-21/h2-11,13-14,16-17,24H,12,15,18H2,1H3.
What are the key properties of 1-[(3R)-5,5-difluoro-3-(3-methylphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene?
1-[(3R)-5,5-difluoro-3-(3-methylphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene has a molecular weight of 410.53 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5,5-difluoro-3-(3-methylphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene is sourced from PubChem (CID 162623347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).