6-(6-hydroxy-5-methyl-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexan-1-ol

C26H38O2S — CID 10201894

IUPAC6-(6-hydroxy-5-methyl-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexan-1-ol
SMILESCC(CO)(CCCCSCCCCC(C)(CO)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H38O2S/c1-25(21-27,23-13-5-3-6-14-23)17-9-11-19-29-20-12-10-18-26(2,22-28)24-15-7-4-8-16-24/h3-8,13-16,27-28H,9-12,17-22H2,1-2H3
InChIKeyCABKSVMDTCABIY-UHFFFAOYSA-N
MW414.66 g/mol
LogP5.96
Rot. Bonds14

About 6-(6-hydroxy-5-methyl-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexan-1-ol

6-(6-hydroxy-5-methyl-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexan-1-ol (PubChem CID 10201894) has the molecular formula C26H38O2S and a molecular weight of 414.66 g/mol. Its IUPAC name is 6-(6-hydroxy-5-methyl-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexan-1-ol.

Molecular Properties

Compound Name6-(6-hydroxy-5-methyl-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexan-1-ol
PubChem CID10201894
Molecular FormulaC26H38O2S
Molecular Weight414.66 g/mol
Exact Mass414.26
IUPAC Name6-(6-hydroxy-5-methyl-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexan-1-ol
SMILESCC(CO)(CCCCSCCCCC(C)(CO)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H38O2S/c1-25(21-27,23-13-5-3-6-14-23)17-9-11-19-29-20-12-10-18-26(2,22-28)24-15-7-4-8-16-24/h3-8,13-16,27-28H,9-12,17-22H2,1-2H3
InChIKeyCABKSVMDTCABIY-UHFFFAOYSA-N
XLogP5.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-hydroxy-5-methyl-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexan-1-ol?
The IUPAC name of 6-(6-hydroxy-5-methyl-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexan-1-ol (CID 10201894) is 6-(6-hydroxy-5-methyl-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexan-1-ol.
What is the SMILES notation for 6-(6-hydroxy-5-methyl-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexan-1-ol?
The canonical SMILES for 6-(6-hydroxy-5-methyl-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexan-1-ol is CC(CO)(CCCCSCCCCC(C)(CO)c1ccccc1)c1ccccc1.
What is the InChIKey of 6-(6-hydroxy-5-methyl-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexan-1-ol?
The InChIKey is CABKSVMDTCABIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2S/c1-25(21-27,23-13-5-3-6-14-23)17-9-11-19-29-20-12-10-18-26(2,22-28)24-15-7-4-8-16-24/h3-8,13-16,27-28H,9-12,17-22H2,1-2H3.
What are the key properties of 6-(6-hydroxy-5-methyl-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexan-1-ol?
6-(6-hydroxy-5-methyl-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexan-1-ol has a molecular weight of 414.66 g/mol, XLogP of 5.96, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-hydroxy-5-methyl-5-phenylhexyl)sulfanyl-2-methyl-2-phenylhexan-1-ol is sourced from PubChem (CID 10201894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).