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

C25H24F2O2S — CID 162623329

IUPAC1-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene
SMILESCOc1ccc(SC(C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H24F2O2S/c1-28-21-12-15-23(16-13-21)30-24(17-25(26)27)14-9-19-7-10-22(11-8-19)29-18-20-5-3-2-4-6-20/h2-8,10-13,15-17,24H,9,14,18H2,1H3
InChIKeyVTOZNMJTYDFCGC-UHFFFAOYSA-N
MW426.53 g/mol
LogP7.15
Rot. Bonds10

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

1-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene (PubChem CID 162623329) has the molecular formula C25H24F2O2S and a molecular weight of 426.53 g/mol. Its IUPAC name is 1-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene
PubChem CID162623329
Molecular FormulaC25H24F2O2S
Molecular Weight426.53 g/mol
Exact Mass426.15
IUPAC Name1-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene
SMILESCOc1ccc(SC(C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H24F2O2S/c1-28-21-12-15-23(16-13-21)30-24(17-25(26)27)14-9-19-7-10-22(11-8-19)29-18-20-5-3-2-4-6-20/h2-8,10-13,15-17,24H,9,14,18H2,1H3
InChIKeyVTOZNMJTYDFCGC-UHFFFAOYSA-N
XLogP7.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
2-(4-(2-(Benzyloxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11225910
2-(2-methyl-4-{[(2E)-3-phenyl-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11352276
Bis (4-methylphenyl)-
CID 140202473
(Trifluoromethyl)(4-((4-((trifluoromethyl)thio)benzyl)oxy)phenyl)sulfane
CID 145991728
1-((2-Methyl-2-(4-((trifluoromethyl)thio)phenyl)propoxy)methyl)-3-phenoxybenzene
CID 3027314
Benzene, 1-((2-(4-(ethylthio)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067203
Benzene, 1-fluoro-4-((2-(4-((1-methylethyl)thio)phenyl)-2-methylpropoxy)methyl)-2-phenoxy-
CID 3068494
3-(Benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol
CID 3000055
1,1,1-Trifluoro-3-[4-(4-phenylphenoxy)butylsulfanyl]propan-2-one
CID 44343095
1-(2-Benzylsulfanylethoxy)-4-phenoxybenzene
CID 11002213
4-[2-Hydroxy-3-(4-phenylphenoxy)propyl]sulfanylphenol
CID 14848950

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene?
The IUPAC name of 1-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene (CID 162623329) is 1-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene.
What is the SMILES notation for 1-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene?
The canonical SMILES for 1-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene is COc1ccc(SC(C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene?
The InChIKey is VTOZNMJTYDFCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2O2S/c1-28-21-12-15-23(16-13-21)30-24(17-25(26)27)14-9-19-7-10-22(11-8-19)29-18-20-5-3-2-4-6-20/h2-8,10-13,15-17,24H,9,14,18H2,1H3.
What are the key properties of 1-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene?
1-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene has a molecular weight of 426.53 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5,5-difluoro-3-(4-methoxyphenyl)sulfanylpent-4-enyl]-4-phenylmethoxybenzene is sourced from PubChem (CID 162623329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).