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

C27H41OPS — CID 88968987

IUPAC4-tert-butyl-2-methyl-6-[2-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol
SMILESCCCCCC(C)(Pc1ccc(C)cc1C(C)S)c1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C27H41OPS/c1-9-10-11-14-27(8,29-24-13-12-18(2)15-22(24)20(4)30)23-17-21(26(5,6)7)16-19(3)25(23)28/h12-13,15-17,20,28-30H,9-11,14H2,1-8H3
InChIKeyQKUHNJSKCGSAIV-UHFFFAOYSA-N
MW444.67 g/mol
LogP8.10
Rot. Bonds8

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

4-tert-butyl-2-methyl-6-[2-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol (PubChem CID 88968987) has the molecular formula C27H41OPS and a molecular weight of 444.67 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-6-[2-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-6-[2-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol
PubChem CID88968987
Molecular FormulaC27H41OPS
Molecular Weight444.67 g/mol
Exact Mass444.26
IUPAC Name4-tert-butyl-2-methyl-6-[2-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol
SMILESCCCCCC(C)(Pc1ccc(C)cc1C(C)S)c1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C27H41OPS/c1-9-10-11-14-27(8,29-24-13-12-18(2)15-22(24)20(4)30)23-17-21(26(5,6)7)16-19(3)25(23)28/h12-13,15-17,20,28-30H,9-11,14H2,1-8H3
InChIKeyQKUHNJSKCGSAIV-UHFFFAOYSA-N
XLogP8.10
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.67
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol?
The IUPAC name of 4-tert-butyl-2-methyl-6-[2-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol (CID 88968987) is 4-tert-butyl-2-methyl-6-[2-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-methyl-6-[2-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-methyl-6-[2-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol is CCCCCC(C)(Pc1ccc(C)cc1C(C)S)c1cc(C(C)(C)C)cc(C)c1O.
What is the InChIKey of 4-tert-butyl-2-methyl-6-[2-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol?
The InChIKey is QKUHNJSKCGSAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41OPS/c1-9-10-11-14-27(8,29-24-13-12-18(2)15-22(24)20(4)30)23-17-21(26(5,6)7)16-19(3)25(23)28/h12-13,15-17,20,28-30H,9-11,14H2,1-8H3.
What are the key properties of 4-tert-butyl-2-methyl-6-[2-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol?
4-tert-butyl-2-methyl-6-[2-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol has a molecular weight of 444.67 g/mol, XLogP of 8.10, 8 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-[4-methyl-2-(1-sulfanylethyl)phenyl]phosphanylheptan-2-yl]phenol is sourced from PubChem (CID 88968987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).