1-tert-butyl-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene

C28H30F2OS — CID 162623266

IUPAC1-tert-butyl-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene
SMILESCC(C)(C)c1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1
InChIInChI=1S/C28H30F2OS/c1-28(2,3)23-14-18-25(19-15-23)32-26(27(29)30)11-7-10-21-12-16-24(17-13-21)31-20-22-8-5-4-6-9-22/h4-6,8-9,11-19,27H,7,10,20H2,1-3H3/b26-11-
InChIKeyUOJZNJSCTPFQJY-RAWMCFOBSA-N
MW452.61 g/mol
LogP8.44
Rot. Bonds9

About 1-tert-butyl-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene

1-tert-butyl-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene (PubChem CID 162623266) has the molecular formula C28H30F2OS and a molecular weight of 452.61 g/mol. Its IUPAC name is 1-tert-butyl-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene
PubChem CID162623266
Molecular FormulaC28H30F2OS
Molecular Weight452.61 g/mol
Exact Mass452.20
IUPAC Name1-tert-butyl-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene
SMILESCC(C)(C)c1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1
InChIInChI=1S/C28H30F2OS/c1-28(2,3)23-14-18-25(19-15-23)32-26(27(29)30)11-7-10-21-12-16-24(17-13-21)31-20-22-8-5-4-6-9-22/h4-6,8-9,11-19,27H,7,10,20H2,1-3H3/b26-11-
InChIKeyUOJZNJSCTPFQJY-RAWMCFOBSA-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
Benzene, 1-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067125
(Trifluoromethyl)(4-((4-((trifluoromethyl)thio)benzyl)oxy)phenyl)sulfane
CID 145991728
Benzene, 1-(1-methyl-1-phenylethyl)-4-(phenylmethoxy)-
CID 110267
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-(1,1-difluoroethoxy)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067184
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
4-[2-[(3-Phenoxybenzyl)oxy]-1,1-dimethylethyl]-1-(trifluoromethoxy)benzene
CID 14155763
Benzene, 1-methoxy-4-(1-(phenylthio)pentyl)-
CID 208881

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene?
The IUPAC name of 1-tert-butyl-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene (CID 162623266) is 1-tert-butyl-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene.
What is the SMILES notation for 1-tert-butyl-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene?
The canonical SMILES for 1-tert-butyl-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene is CC(C)(C)c1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1.
What is the InChIKey of 1-tert-butyl-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene?
The InChIKey is UOJZNJSCTPFQJY-RAWMCFOBSA-N. The full InChI is InChI=1S/C28H30F2OS/c1-28(2,3)23-14-18-25(19-15-23)32-26(27(29)30)11-7-10-21-12-16-24(17-13-21)31-20-22-8-5-4-6-9-22/h4-6,8-9,11-19,27H,7,10,20H2,1-3H3/b26-11-.
What are the key properties of 1-tert-butyl-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene?
1-tert-butyl-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-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-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene is sourced from PubChem (CID 162623266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).