1-(1-hydroxy-7-phenylheptyl)sulfanyl-7-phenylheptan-1-ol

C26H38O2S — CID 54539405

IUPAC1-(1-hydroxy-7-phenylheptyl)sulfanyl-7-phenylheptan-1-ol
SMILESOC(CCCCCCc1ccccc1)SC(O)CCCCCCc1ccccc1
InChIInChI=1S/C26H38O2S/c27-25(21-13-3-1-7-15-23-17-9-5-10-18-23)29-26(28)22-14-4-2-8-16-24-19-11-6-12-20-24/h5-6,9-12,17-20,25-28H,1-4,7-8,13-16,21-22H2
InChIKeyZCBKAEYMAOFWSG-UHFFFAOYSA-N
MW414.66 g/mol
LogP6.74
Rot. Bonds16

About 1-(1-hydroxy-7-phenylheptyl)sulfanyl-7-phenylheptan-1-ol

1-(1-hydroxy-7-phenylheptyl)sulfanyl-7-phenylheptan-1-ol (PubChem CID 54539405) has the molecular formula C26H38O2S and a molecular weight of 414.66 g/mol. Its IUPAC name is 1-(1-hydroxy-7-phenylheptyl)sulfanyl-7-phenylheptan-1-ol.

Molecular Properties

Compound Name1-(1-hydroxy-7-phenylheptyl)sulfanyl-7-phenylheptan-1-ol
PubChem CID54539405
Molecular FormulaC26H38O2S
Molecular Weight414.66 g/mol
Exact Mass414.26
IUPAC Name1-(1-hydroxy-7-phenylheptyl)sulfanyl-7-phenylheptan-1-ol
SMILESOC(CCCCCCc1ccccc1)SC(O)CCCCCCc1ccccc1
InChIInChI=1S/C26H38O2S/c27-25(21-13-3-1-7-15-23-17-9-5-10-18-23)29-26(28)22-14-4-2-8-16-24-19-11-6-12-20-24/h5-6,9-12,17-20,25-28H,1-4,7-8,13-16,21-22H2
InChIKeyZCBKAEYMAOFWSG-UHFFFAOYSA-N
XLogP6.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(Tritylsulfanyl)ethanol
CID 279370
6-(6-Hydroxy-5-methyl-5-phenylhexylsulfinyl)-2-methyl-2-phenylhexan-1-ol
CID 9980142
5-(5-Hydroxy-4-methyl-4-phenylpentylsulfinyl)-2-methyl-2-phenylpentan-1-ol
CID 10092534
5-(5-Hydroxy-4-methyl-4-phenylpentylsulfanyl)-2-methyl-2-phenylpentan-1-ol
CID 10156997
6-(6-Hydroxy-5-methyl-5-phenylhexylsulfanyl)-2-methyl-2-phenylhexan-1-ol
CID 10201894
4-Phenyl-4-(phenylsulfanyl)butan-1-ol
CID 283796
1-(1-Hydroxy-2-phenylethyl)sulfanyl-2-phenylethanol
CID 163195816
beta-(Methylthio)benzeneethanol
CID 11367227
4-Methyl-2,6-diphenylthian-4-ol
CID 4455365
2-Phenyl-2-phenylthioethanol
CID 11264720
(1S,2S)-2-(benzylsulfanyl)cyclohexan-1-ol
CID 11831041
2,2-Dibenzylethanol
CID 12524339

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-7-phenylheptyl)sulfanyl-7-phenylheptan-1-ol?
The IUPAC name of 1-(1-hydroxy-7-phenylheptyl)sulfanyl-7-phenylheptan-1-ol (CID 54539405) is 1-(1-hydroxy-7-phenylheptyl)sulfanyl-7-phenylheptan-1-ol.
What is the SMILES notation for 1-(1-hydroxy-7-phenylheptyl)sulfanyl-7-phenylheptan-1-ol?
The canonical SMILES for 1-(1-hydroxy-7-phenylheptyl)sulfanyl-7-phenylheptan-1-ol is OC(CCCCCCc1ccccc1)SC(O)CCCCCCc1ccccc1.
What is the InChIKey of 1-(1-hydroxy-7-phenylheptyl)sulfanyl-7-phenylheptan-1-ol?
The InChIKey is ZCBKAEYMAOFWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2S/c27-25(21-13-3-1-7-15-23-17-9-5-10-18-23)29-26(28)22-14-4-2-8-16-24-19-11-6-12-20-24/h5-6,9-12,17-20,25-28H,1-4,7-8,13-16,21-22H2.
What are the key properties of 1-(1-hydroxy-7-phenylheptyl)sulfanyl-7-phenylheptan-1-ol?
1-(1-hydroxy-7-phenylheptyl)sulfanyl-7-phenylheptan-1-ol has a molecular weight of 414.66 g/mol, XLogP of 6.74, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-7-phenylheptyl)sulfanyl-7-phenylheptan-1-ol is sourced from PubChem (CID 54539405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).