2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol

C25H28OS — CID 89410298

IUPAC2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol
SMILESCC(C)(c1ccccc1)c1cc(CS)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C25H28OS/c1-24(2,19-11-7-5-8-12-19)21-15-18(17-27)23(26)22(16-21)25(3,4)20-13-9-6-10-14-20/h5-16,26-27H,17H2,1-4H3
InChIKeyYRRBEYSYIJDJJE-UHFFFAOYSA-N
MW376.57 g/mol
LogP6.47
Rot. Bonds5

About 2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol

2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol (PubChem CID 89410298) has the molecular formula C25H28OS and a molecular weight of 376.57 g/mol. Its IUPAC name is 2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol.

Molecular Properties

Compound Name2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol
PubChem CID89410298
Molecular FormulaC25H28OS
Molecular Weight376.57 g/mol
Exact Mass376.19
IUPAC Name2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol
SMILESCC(C)(c1ccccc1)c1cc(CS)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C25H28OS/c1-24(2,19-11-7-5-8-12-19)21-15-18(17-27)23(26)22(16-21)25(3,4)20-13-9-6-10-14-20/h5-16,26-27H,17H2,1-4H3
InChIKeyYRRBEYSYIJDJJE-UHFFFAOYSA-N
XLogP6.47
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.57
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfonyl-4,6-bis(2-phenylpropan-2-yl)phenol
CID 71427223
2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate
CID 67943288
2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine
CID 145365952
2-butyl-4-(2-phenylpropan-2-yl)-6-propylphenol
CID 66879504
2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid
CID 21413982
2-phenylpropan-2-ylbenzene
CID 13065
2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol
CID 10811012
5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)benzaldehyde
CID 86722291
2-[[(1R)-2-hydroxy-1-phenylethyl]iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 136760092
2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol
CID 139256826
2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid
CID 57148231
2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol
CID 12652121

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol?
The IUPAC name of 2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol (CID 89410298) is 2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol.
What is the SMILES notation for 2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol?
The canonical SMILES for 2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol is CC(C)(c1ccccc1)c1cc(CS)c(O)c(C(C)(C)c2ccccc2)c1.
What is the InChIKey of 2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol?
The InChIKey is YRRBEYSYIJDJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28OS/c1-24(2,19-11-7-5-8-12-19)21-15-18(17-27)23(26)22(16-21)25(3,4)20-13-9-6-10-14-20/h5-16,26-27H,17H2,1-4H3.
What are the key properties of 2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol?
2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol has a molecular weight of 376.57 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol is sourced from PubChem (CID 89410298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).