1-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxy]-4-phenylbutyl]sulfanyl-4-methylbenzene

C25H36O2S — CID 10739780

IUPAC1-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxy]-4-phenylbutyl]sulfanyl-4-methylbenzene
SMILESCc1ccc(SC[C@@H](C[C@@H](OC(C)(C)C)c2ccccc2)OC(C)(C)C)cc1
InChIInChI=1S/C25H36O2S/c1-19-13-15-22(16-14-19)28-18-21(26-24(2,3)4)17-23(27-25(5,6)7)20-11-9-8-10-12-20/h8-16,21,23H,17-18H2,1-7H3/t21-,23-/m1/s1
InChIKeyGWYCYBUMDRAOBF-FYYLOGMGSA-N
MW400.63 g/mol
LogP7.22
Rot. Bonds8

About 1-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxy]-4-phenylbutyl]sulfanyl-4-methylbenzene

1-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxy]-4-phenylbutyl]sulfanyl-4-methylbenzene (PubChem CID 10739780) has the molecular formula C25H36O2S and a molecular weight of 400.63 g/mol. Its IUPAC name is 1-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxy]-4-phenylbutyl]sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxy]-4-phenylbutyl]sulfanyl-4-methylbenzene
PubChem CID10739780
Molecular FormulaC25H36O2S
Molecular Weight400.63 g/mol
Exact Mass400.24
IUPAC Name1-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxy]-4-phenylbutyl]sulfanyl-4-methylbenzene
SMILESCc1ccc(SC[C@@H](C[C@@H](OC(C)(C)C)c2ccccc2)OC(C)(C)C)cc1
InChIInChI=1S/C25H36O2S/c1-19-13-15-22(16-14-19)28-18-21(26-24(2,3)4)17-23(27-25(5,6)7)20-11-9-8-10-12-20/h8-16,21,23H,17-18H2,1-7H3/t21-,23-/m1/s1
InChIKeyGWYCYBUMDRAOBF-FYYLOGMGSA-N
XLogP7.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-phenyl-2-[(1S)-1-phenyl-2-phenylsulfanylethoxy]ethyl]sulfanylbenzene
CID 67420048
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CID 101209935
1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-ol
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2-ethoxy-3-(4-methylphenyl)sulfanylpropan-1-amine
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1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]pyrrolidine
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1-methyl-4-(3-phenoxypropylsulfanyl)benzene
CID 101473758
1-benzylsulfanyl-4-methylbenzene
CID 10940369
(1S)-2-(4-methylphenyl)sulfanyl-1-naphthalen-2-ylethanol
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2-(4-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanol
CID 60981309
tert-butyl-dimethyl-[1-(4-methylphenyl)sulfanylpropan-2-yloxy]silane
CID 12061429
1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene
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1-[bis[(2-methylpropan-2-yl)oxy]methyl]-4-methylbenzene
CID 139763296

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxy]-4-phenylbutyl]sulfanyl-4-methylbenzene?
The IUPAC name of 1-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxy]-4-phenylbutyl]sulfanyl-4-methylbenzene (CID 10739780) is 1-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxy]-4-phenylbutyl]sulfanyl-4-methylbenzene.
What is the SMILES notation for 1-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxy]-4-phenylbutyl]sulfanyl-4-methylbenzene?
The canonical SMILES for 1-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxy]-4-phenylbutyl]sulfanyl-4-methylbenzene is Cc1ccc(SC[C@@H](C[C@@H](OC(C)(C)C)c2ccccc2)OC(C)(C)C)cc1.
What is the InChIKey of 1-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxy]-4-phenylbutyl]sulfanyl-4-methylbenzene?
The InChIKey is GWYCYBUMDRAOBF-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H36O2S/c1-19-13-15-22(16-14-19)28-18-21(26-24(2,3)4)17-23(27-25(5,6)7)20-11-9-8-10-12-20/h8-16,21,23H,17-18H2,1-7H3/t21-,23-/m1/s1.
What are the key properties of 1-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxy]-4-phenylbutyl]sulfanyl-4-methylbenzene?
1-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxy]-4-phenylbutyl]sulfanyl-4-methylbenzene has a molecular weight of 400.63 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxy]-4-phenylbutyl]sulfanyl-4-methylbenzene is sourced from PubChem (CID 10739780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).