4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol

C25H37OPS — CID 89214508

IUPAC4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol
SMILESCCCCC(C)(Pc1ccccc1C(C)S)c1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C25H37OPS/c1-8-9-14-25(7,27-22-13-11-10-12-20(22)18(3)28)21-16-19(24(4,5)6)15-17(2)23(21)26/h10-13,15-16,18,26-28H,8-9,14H2,1-7H3
InChIKeyMLEALBUMIMJCPM-UHFFFAOYSA-N
MW416.61 g/mol
LogP7.40
Rot. Bonds7

About 4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol

4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol (PubChem CID 89214508) has the molecular formula C25H37OPS and a molecular weight of 416.61 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol
PubChem CID89214508
Molecular FormulaC25H37OPS
Molecular Weight416.61 g/mol
Exact Mass416.23
IUPAC Name4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol
SMILESCCCCC(C)(Pc1ccccc1C(C)S)c1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C25H37OPS/c1-8-9-14-25(7,27-22-13-11-10-12-20(22)18(3)28)21-16-19(24(4,5)6)15-17(2)23(21)26/h10-13,15-16,18,26-28H,8-9,14H2,1-7H3
InChIKeyMLEALBUMIMJCPM-UHFFFAOYSA-N
XLogP7.40
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol?
The IUPAC name of 4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol (CID 89214508) is 4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol is CCCCC(C)(Pc1ccccc1C(C)S)c1cc(C(C)(C)C)cc(C)c1O.
What is the InChIKey of 4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol?
The InChIKey is MLEALBUMIMJCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37OPS/c1-8-9-14-25(7,27-22-13-11-10-12-20(22)18(3)28)21-16-19(24(4,5)6)15-17(2)23(21)26/h10-13,15-16,18,26-28H,8-9,14H2,1-7H3.
What are the key properties of 4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol?
4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol has a molecular weight of 416.61 g/mol, XLogP of 7.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol is sourced from PubChem (CID 89214508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).