1-tert-butyl-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene

C28H30F2OS — CID 162623285

IUPAC1-tert-butyl-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene
SMILESCC(C)(C)c1ccc(SC(C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H30F2OS/c1-28(2,3)23-12-17-25(18-13-23)32-26(19-27(29)30)16-11-21-9-14-24(15-10-21)31-20-22-7-5-4-6-8-22/h4-10,12-15,17-19,26H,11,16,20H2,1-3H3
InChIKeyXOHNPAMCGVKYKR-UHFFFAOYSA-N
MW452.61 g/mol
LogP8.44
Rot. Bonds9

About 1-tert-butyl-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene

1-tert-butyl-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene (PubChem CID 162623285) has the molecular formula C28H30F2OS and a molecular weight of 452.61 g/mol. Its IUPAC name is 1-tert-butyl-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene
PubChem CID162623285
Molecular FormulaC28H30F2OS
Molecular Weight452.61 g/mol
Exact Mass452.20
IUPAC Name1-tert-butyl-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene
SMILESCC(C)(C)c1ccc(SC(C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H30F2OS/c1-28(2,3)23-12-17-25(18-13-23)32-26(19-27(29)30)16-11-21-9-14-24(15-10-21)31-20-22-7-5-4-6-8-22/h4-10,12-15,17-19,26H,11,16,20H2,1-3H3
InChIKeyXOHNPAMCGVKYKR-UHFFFAOYSA-N
XLogP8.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.61
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
1-Tert-butyl-4-[3-(isopropylthio)propoxy]benzene
CID 2304711
1-((2-Methyl-2-(4-((trifluoromethyl)thio)phenyl)propoxy)methyl)-3-phenoxybenzene
CID 3027314
Benzene, 1-((2-(4-(methylthio)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067131
Benzene, 1-(4-methoxyphenoxy)-3-((2-(4-(methylthio)phenyl)-2-methylpropoxy)methyl)-
CID 3067180
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
1,1,1-Trifluoro-3-[4-(4-phenylphenoxy)butylsulfanyl]propan-2-one
CID 44343095
1-Methoxy-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene
CID 49864410
Benzene, 1-methoxy-4-(1-(phenylthio)pentyl)-
CID 208881
Benzene, 1-methoxy-4-(1-(phenylthio)propyl)-
CID 3045429
p-(1-(p-Tolylthio)butyl)anisole
CID 3045430

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene?
The IUPAC name of 1-tert-butyl-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene (CID 162623285) is 1-tert-butyl-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene.
What is the SMILES notation for 1-tert-butyl-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene?
The canonical SMILES for 1-tert-butyl-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene is CC(C)(C)c1ccc(SC(C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-tert-butyl-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene?
The InChIKey is XOHNPAMCGVKYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2OS/c1-28(2,3)23-12-17-25(18-13-23)32-26(19-27(29)30)16-11-21-9-14-24(15-10-21)31-20-22-7-5-4-6-8-22/h4-10,12-15,17-19,26H,11,16,20H2,1-3H3.
What are the key properties of 1-tert-butyl-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene?
1-tert-butyl-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene has a molecular weight of 452.61 g/mol, XLogP of 8.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene is sourced from PubChem (CID 162623285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).