(3S,4S)-1-phenyl-3-phenylsulfanyloctan-4-ol

C20H26OS — CID 138965292

IUPAC(3S,4S)-1-phenyl-3-phenylsulfanyloctan-4-ol
SMILESCCCC[C@H](O)[C@H](CCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H26OS/c1-2-3-14-19(21)20(22-18-12-8-5-9-13-18)16-15-17-10-6-4-7-11-17/h4-13,19-21H,2-3,14-16H2,1H3/t19-,20-/m0/s1
InChIKeyGEQXUMQLHFMJPE-PMACEKPBSA-N
MW314.49 g/mol
LogP5.33
Rot. Bonds9

About (3S,4S)-1-phenyl-3-phenylsulfanyloctan-4-ol

(3S,4S)-1-phenyl-3-phenylsulfanyloctan-4-ol (PubChem CID 138965292) has the molecular formula C20H26OS and a molecular weight of 314.49 g/mol. Its IUPAC name is (3S,4S)-1-phenyl-3-phenylsulfanyloctan-4-ol.

Molecular Properties

Compound Name(3S,4S)-1-phenyl-3-phenylsulfanyloctan-4-ol
PubChem CID138965292
Molecular FormulaC20H26OS
Molecular Weight314.49 g/mol
Exact Mass314.17
IUPAC Name(3S,4S)-1-phenyl-3-phenylsulfanyloctan-4-ol
SMILESCCCC[C@H](O)[C@H](CCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H26OS/c1-2-3-14-19(21)20(22-18-12-8-5-9-13-18)16-15-17-10-6-4-7-11-17/h4-13,19-21H,2-3,14-16H2,1H3/t19-,20-/m0/s1
InChIKeyGEQXUMQLHFMJPE-PMACEKPBSA-N
XLogP5.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,4S)-1-phenyl-3-phenylsulfanyloctan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-Methylsulfonylphenyl)-5,5-diphenylpent-4-en-1-ol
CID 155541121
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-(Bis(phenylthio)methyl)cycloheptanol
CID 361771
1-[4-(4-Methylsulfanylphenyl)phenyl]hexane-1,6-diol
CID 49866166
1-(1-Hydroxy-2-phenylethyl)sulfanyl-2-phenylethanol
CID 163195816
4-Methyl-2,6-diphenylthian-4-ol
CID 4455365
4,4'-Bis(2-hydroxyethylthio)biphenyl
CID 2192654
2-Phenyl-2-phenylthioethanol
CID 11264720
1-(Phenylsulfanyl)-2-octanol
CID 11276474
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-phenyl-3-phenylsulfanyloctan-4-ol?
The IUPAC name of (3S,4S)-1-phenyl-3-phenylsulfanyloctan-4-ol (CID 138965292) is (3S,4S)-1-phenyl-3-phenylsulfanyloctan-4-ol.
What is the SMILES notation for (3S,4S)-1-phenyl-3-phenylsulfanyloctan-4-ol?
The canonical SMILES for (3S,4S)-1-phenyl-3-phenylsulfanyloctan-4-ol is CCCC[C@H](O)[C@H](CCc1ccccc1)Sc1ccccc1.
What is the InChIKey of (3S,4S)-1-phenyl-3-phenylsulfanyloctan-4-ol?
The InChIKey is GEQXUMQLHFMJPE-PMACEKPBSA-N. The full InChI is InChI=1S/C20H26OS/c1-2-3-14-19(21)20(22-18-12-8-5-9-13-18)16-15-17-10-6-4-7-11-17/h4-13,19-21H,2-3,14-16H2,1H3/t19-,20-/m0/s1.
What are the key properties of (3S,4S)-1-phenyl-3-phenylsulfanyloctan-4-ol?
(3S,4S)-1-phenyl-3-phenylsulfanyloctan-4-ol has a molecular weight of 314.49 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-phenyl-3-phenylsulfanyloctan-4-ol is sourced from PubChem (CID 138965292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).