2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol

C27H40O2S — CID 154105521

IUPAC2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol
SMILESCC(C)c1cc(SCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)C)c1O
InChIInChI=1S/C27H40O2S/c1-16(2)20-13-19(14-21(17(3)4)24(20)28)30-15-18-11-22(26(5,6)7)25(29)23(12-18)27(8,9)10/h11-14,16-17,28-29H,15H2,1-10H3
InChIKeyDKSVUAABVRIBIW-UHFFFAOYSA-N
MW428.68 g/mol
LogP8.23
Rot. Bonds5

About 2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol

2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol (PubChem CID 154105521) has the molecular formula C27H40O2S and a molecular weight of 428.68 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol
PubChem CID154105521
Molecular FormulaC27H40O2S
Molecular Weight428.68 g/mol
Exact Mass428.27
IUPAC Name2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol
SMILESCC(C)c1cc(SCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)C)c1O
InChIInChI=1S/C27H40O2S/c1-16(2)20-13-19(14-21(17(3)4)24(20)28)30-15-18-11-22(26(5,6)7)25(29)23(12-18)27(8,9)10/h11-14,16-17,28-29H,15H2,1-10H3
InChIKeyDKSVUAABVRIBIW-UHFFFAOYSA-N
XLogP8.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.68
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol
CID 164682070
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-N,N-dimethylbenzamide
CID 22486809
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol
CID 20566819
2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(4-propan-2-ylphenyl)methyl]-4-ethylphenol
CID 101304331
2-tert-butyl-4-(dimethylamino)-6-propan-2-ylphenol
CID 130231528
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
4-ethyl-2,6-di(propan-2-yl)phenol
CID 3058292
2-tert-butyl-4-(decoxymethyl)-6-propan-2-ylphenol
CID 87421639
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide
CID 14479948
2,6-ditert-butyl-4-[1,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)butyl]phenol
CID 22725890

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol (CID 154105521) is 2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol is CC(C)c1cc(SCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol?
The InChIKey is DKSVUAABVRIBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O2S/c1-16(2)20-13-19(14-21(17(3)4)24(20)28)30-15-18-11-22(26(5,6)7)25(29)23(12-18)27(8,9)10/h11-14,16-17,28-29H,15H2,1-10H3.
What are the key properties of 2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol?
2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol has a molecular weight of 428.68 g/mol, XLogP of 8.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol is sourced from PubChem (CID 154105521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).