6-[6-hydroxy-1-(4-methylphenyl)hexyl]sulfanyl-6-(4-methylphenyl)hexan-1-ol

C26H38O2S — CID 18680030

IUPAC6-[6-hydroxy-1-(4-methylphenyl)hexyl]sulfanyl-6-(4-methylphenyl)hexan-1-ol
SMILESCc1ccc(C(CCCCCO)SC(CCCCCO)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H38O2S/c1-21-11-15-23(16-12-21)25(9-5-3-7-19-27)29-26(10-6-4-8-20-28)24-17-13-22(2)14-18-24/h11-18,25-28H,3-10,19-20H2,1-2H3
InChIKeyXXFBBDJTKVXQQC-UHFFFAOYSA-N
MW414.66 g/mol
LogP6.92
Rot. Bonds14

About 6-[6-hydroxy-1-(4-methylphenyl)hexyl]sulfanyl-6-(4-methylphenyl)hexan-1-ol

6-[6-hydroxy-1-(4-methylphenyl)hexyl]sulfanyl-6-(4-methylphenyl)hexan-1-ol (PubChem CID 18680030) has the molecular formula C26H38O2S and a molecular weight of 414.66 g/mol. Its IUPAC name is 6-[6-hydroxy-1-(4-methylphenyl)hexyl]sulfanyl-6-(4-methylphenyl)hexan-1-ol.

Molecular Properties

Compound Name6-[6-hydroxy-1-(4-methylphenyl)hexyl]sulfanyl-6-(4-methylphenyl)hexan-1-ol
PubChem CID18680030
Molecular FormulaC26H38O2S
Molecular Weight414.66 g/mol
Exact Mass414.26
IUPAC Name6-[6-hydroxy-1-(4-methylphenyl)hexyl]sulfanyl-6-(4-methylphenyl)hexan-1-ol
SMILESCc1ccc(C(CCCCCO)SC(CCCCCO)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H38O2S/c1-21-11-15-23(16-12-21)25(9-5-3-7-19-27)29-26(10-6-4-8-20-28)24-17-13-22(2)14-18-24/h11-18,25-28H,3-10,19-20H2,1-2H3
InChIKeyXXFBBDJTKVXQQC-UHFFFAOYSA-N
XLogP6.92
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 ≤ 56.92
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-1-(4-methylphenyl)hexyl]sulfanyl-6-(4-methylphenyl)hexan-1-ol?
The IUPAC name of 6-[6-hydroxy-1-(4-methylphenyl)hexyl]sulfanyl-6-(4-methylphenyl)hexan-1-ol (CID 18680030) is 6-[6-hydroxy-1-(4-methylphenyl)hexyl]sulfanyl-6-(4-methylphenyl)hexan-1-ol.
What is the SMILES notation for 6-[6-hydroxy-1-(4-methylphenyl)hexyl]sulfanyl-6-(4-methylphenyl)hexan-1-ol?
The canonical SMILES for 6-[6-hydroxy-1-(4-methylphenyl)hexyl]sulfanyl-6-(4-methylphenyl)hexan-1-ol is Cc1ccc(C(CCCCCO)SC(CCCCCO)c2ccc(C)cc2)cc1.
What is the InChIKey of 6-[6-hydroxy-1-(4-methylphenyl)hexyl]sulfanyl-6-(4-methylphenyl)hexan-1-ol?
The InChIKey is XXFBBDJTKVXQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2S/c1-21-11-15-23(16-12-21)25(9-5-3-7-19-27)29-26(10-6-4-8-20-28)24-17-13-22(2)14-18-24/h11-18,25-28H,3-10,19-20H2,1-2H3.
What are the key properties of 6-[6-hydroxy-1-(4-methylphenyl)hexyl]sulfanyl-6-(4-methylphenyl)hexan-1-ol?
6-[6-hydroxy-1-(4-methylphenyl)hexyl]sulfanyl-6-(4-methylphenyl)hexan-1-ol has a molecular weight of 414.66 g/mol, XLogP of 6.92, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-hydroxy-1-(4-methylphenyl)hexyl]sulfanyl-6-(4-methylphenyl)hexan-1-ol is sourced from PubChem (CID 18680030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).