(1R,2S,3S)-3-(dibenzylamino)-1,4-diphenyl-1-phenylsulfanylbutan-2-ol

C36H35NOS — CID 10673764

IUPAC(1R,2S,3S)-3-(dibenzylamino)-1,4-diphenyl-1-phenylsulfanylbutan-2-ol
SMILESO[C@H]([C@H](Sc1ccccc1)c1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H35NOS/c38-35(36(32-22-12-4-13-23-32)39-33-24-14-5-15-25-33)34(26-29-16-6-1-7-17-29)37(27-30-18-8-2-9-19-30)28-31-20-10-3-11-21-31/h1-25,34-36,38H,26-28H2/t34-,35-,36+/m0/s1
InChIKeyUNIMNBZFPDSYJE-QGBCWPEESA-N
MW529.75 g/mol
LogP8.19
Rot. Bonds12

About (1R,2S,3S)-3-(dibenzylamino)-1,4-diphenyl-1-phenylsulfanylbutan-2-ol

(1R,2S,3S)-3-(dibenzylamino)-1,4-diphenyl-1-phenylsulfanylbutan-2-ol (PubChem CID 10673764) has the molecular formula C36H35NOS and a molecular weight of 529.75 g/mol. Its IUPAC name is (1R,2S,3S)-3-(dibenzylamino)-1,4-diphenyl-1-phenylsulfanylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S,3S)-3-(dibenzylamino)-1,4-diphenyl-1-phenylsulfanylbutan-2-ol
PubChem CID10673764
Molecular FormulaC36H35NOS
Molecular Weight529.75 g/mol
Exact Mass529.24
IUPAC Name(1R,2S,3S)-3-(dibenzylamino)-1,4-diphenyl-1-phenylsulfanylbutan-2-ol
SMILESO[C@H]([C@H](Sc1ccccc1)c1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H35NOS/c38-35(36(32-22-12-4-13-23-32)39-33-24-14-5-15-25-33)34(26-29-16-6-1-7-17-29)37(27-30-18-8-2-9-19-30)28-31-20-10-3-11-21-31/h1-25,34-36,38H,26-28H2/t34-,35-,36+/m0/s1
InChIKeyUNIMNBZFPDSYJE-QGBCWPEESA-N
XLogP8.19
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.75
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-3-(dibenzylamino)-1,4-diphenyl-1-phenylsulfanylbutan-2-ol?
The IUPAC name of (1R,2S,3S)-3-(dibenzylamino)-1,4-diphenyl-1-phenylsulfanylbutan-2-ol (CID 10673764) is (1R,2S,3S)-3-(dibenzylamino)-1,4-diphenyl-1-phenylsulfanylbutan-2-ol.
What is the SMILES notation for (1R,2S,3S)-3-(dibenzylamino)-1,4-diphenyl-1-phenylsulfanylbutan-2-ol?
The canonical SMILES for (1R,2S,3S)-3-(dibenzylamino)-1,4-diphenyl-1-phenylsulfanylbutan-2-ol is O[C@H]([C@H](Sc1ccccc1)c1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1R,2S,3S)-3-(dibenzylamino)-1,4-diphenyl-1-phenylsulfanylbutan-2-ol?
The InChIKey is UNIMNBZFPDSYJE-QGBCWPEESA-N. The full InChI is InChI=1S/C36H35NOS/c38-35(36(32-22-12-4-13-23-32)39-33-24-14-5-15-25-33)34(26-29-16-6-1-7-17-29)37(27-30-18-8-2-9-19-30)28-31-20-10-3-11-21-31/h1-25,34-36,38H,26-28H2/t34-,35-,36+/m0/s1.
What are the key properties of (1R,2S,3S)-3-(dibenzylamino)-1,4-diphenyl-1-phenylsulfanylbutan-2-ol?
(1R,2S,3S)-3-(dibenzylamino)-1,4-diphenyl-1-phenylsulfanylbutan-2-ol has a molecular weight of 529.75 g/mol, XLogP of 8.19, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-3-(dibenzylamino)-1,4-diphenyl-1-phenylsulfanylbutan-2-ol is sourced from PubChem (CID 10673764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).