(1R,2S)-2-(dibenzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol

C24H27NO2S — CID 134869110

IUPAC(1R,2S)-2-(dibenzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol
SMILESCSc1ccc([C@@H](O)[C@H](CO)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C24H27NO2S/c1-28-22-14-12-21(13-15-22)24(27)23(18-26)25(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15,23-24,26-27H,16-18H2,1H3/t23-,24+/m0/s1
InChIKeyODYCZOGHLVITOP-BJKOFHAPSA-N
MW393.55 g/mol
LogP4.51
Rot. Bonds9

About (1R,2S)-2-(dibenzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol

(1R,2S)-2-(dibenzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol (PubChem CID 134869110) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is (1R,2S)-2-(dibenzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1R,2S)-2-(dibenzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol
PubChem CID134869110
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Name(1R,2S)-2-(dibenzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol
SMILESCSc1ccc([C@@H](O)[C@H](CO)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C24H27NO2S/c1-28-22-14-12-21(13-15-22)24(27)23(18-26)25(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15,23-24,26-27H,16-18H2,1H3/t23-,24+/m0/s1
InChIKeyODYCZOGHLVITOP-BJKOFHAPSA-N
XLogP4.51
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzenemethanol, alpha-((bis(phenylmethyl)amino)methyl)-
CID 48897
2-(1-Benzyl-piperidin-4-yl)-1-(4-methylsulfanyl-phenyl)-ethanol
CID 10042965
2-{[4-(Methylthio)benzyl]amino}-1-phenyl-1-propanol hydrochloride
CID 2975063
2-{[4-(Methylthio)benzyl]amino}-1-phenylethanol hydrochloride
CID 2984278
Benzenemethanol, 4-((1-methylethyl)thio)-alpha-(1-((1-methyl-2-phenylethyl)amino)ethyl)-
CID 3042897
1-[4-[Hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 70682188
1-(4-Ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
CID 70682190
(1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 56834515
(1R,2S)-2-[benzyl(methyl)amino]-1-phenylpropan-1-ol
CID 5355064
2-[Benzyl-(2-hydroxy-2-phenylethyl)amino]-1-phenylethanol
CID 420459
(1R,1'R)-2,2'-(benzylazanediyl)bis(1-phenylethan-1-ol)
CID 11078547
(1R,2S)-1-phenyl-2-(N,N-dibenzylamino)-1-propanol
CID 12105160

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(dibenzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol?
The IUPAC name of (1R,2S)-2-(dibenzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol (CID 134869110) is (1R,2S)-2-(dibenzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol.
What is the SMILES notation for (1R,2S)-2-(dibenzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol?
The canonical SMILES for (1R,2S)-2-(dibenzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol is CSc1ccc([C@@H](O)[C@H](CO)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of (1R,2S)-2-(dibenzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol?
The InChIKey is ODYCZOGHLVITOP-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-28-22-14-12-21(13-15-22)24(27)23(18-26)25(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15,23-24,26-27H,16-18H2,1H3/t23-,24+/m0/s1.
What are the key properties of (1R,2S)-2-(dibenzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol?
(1R,2S)-2-(dibenzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol has a molecular weight of 393.55 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(dibenzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol is sourced from PubChem (CID 134869110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).