2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol

C44H74O2S — CID 87580532

IUPAC2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(Sc2cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)CC(C)(C)C)c2O)c(O)c(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C44H74O2S/c1-37(2,3)25-41(13,14)29-21-31(43(17,18)27-39(7,8)9)35(45)33(23-29)47-34-24-30(42(15,16)26-38(4,5)6)22-32(36(34)46)44(19,20)28-40(10,11)12/h21-24,45-46H,25-28H2,1-20H3
InChIKeyAYUBHWYUAKTBGU-UHFFFAOYSA-N
MW667.14 g/mol
LogP14.10
Rot. Bonds10

About 2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol

2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 87580532) has the molecular formula C44H74O2S and a molecular weight of 667.14 g/mol. Its IUPAC name is 2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID87580532
Molecular FormulaC44H74O2S
Molecular Weight667.14 g/mol
Exact Mass666.54
IUPAC Name2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(Sc2cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)CC(C)(C)C)c2O)c(O)c(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C44H74O2S/c1-37(2,3)25-41(13,14)29-21-31(43(17,18)27-39(7,8)9)35(45)33(23-29)47-34-24-30(42(15,16)26-38(4,5)6)22-32(36(34)46)44(19,20)28-40(10,11)12/h21-24,45-46H,25-28H2,1-20H3
InChIKeyAYUBHWYUAKTBGU-UHFFFAOYSA-N
XLogP14.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.14
LogP ≤ 514.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylprop-1-enyl)-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 58223850
bis(copper(1+));bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol);dichloride
CID 10898436
4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 22769774
2-[[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-methanidyl-4-(2,4,4-trimethylpentan-2-yl)phenol;yttrium
CID 157282834
1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene
CID 19017896
2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 159638292
3-propan-2-yl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
CID 141172794
2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid
CID 150310481
barium(2+);1-(2,4,4-trimethylpentan-2-yl)-2-[2-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanylbenzene
CID 18406426
2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 51983771
2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87507091
2-[2-hydroxy-3-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 102323518

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol (CID 87580532) is 2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(Sc2cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)CC(C)(C)C)c2O)c(O)c(C(C)(C)CC(C)(C)C)c1.
What is the InChIKey of 2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is AYUBHWYUAKTBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74O2S/c1-37(2,3)25-41(13,14)29-21-31(43(17,18)27-39(7,8)9)35(45)33(23-29)47-34-24-30(42(15,16)26-38(4,5)6)22-32(36(34)46)44(19,20)28-40(10,11)12/h21-24,45-46H,25-28H2,1-20H3.
What are the key properties of 2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol?
2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 667.14 g/mol, XLogP of 14.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 87580532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).