(2R,3S)-1-benzylsulfanyl-3-(dibenzylamino)butan-2-ol

C25H29NOS — CID 134927892

IUPAC(2R,3S)-1-benzylsulfanyl-3-(dibenzylamino)butan-2-ol
SMILESC[C@@H]([C@@H](O)CSCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H29NOS/c1-21(25(27)20-28-19-24-15-9-4-10-16-24)26(17-22-11-5-2-6-12-22)18-23-13-7-3-8-14-23/h2-16,21,25,27H,17-20H2,1H3/t21-,25-/m0/s1
InChIKeyAQJXHQSXSORJOL-OFVILXPXSA-N
MW391.58 g/mol
LogP5.37
Rot. Bonds10

About (2R,3S)-1-benzylsulfanyl-3-(dibenzylamino)butan-2-ol

(2R,3S)-1-benzylsulfanyl-3-(dibenzylamino)butan-2-ol (PubChem CID 134927892) has the molecular formula C25H29NOS and a molecular weight of 391.58 g/mol. Its IUPAC name is (2R,3S)-1-benzylsulfanyl-3-(dibenzylamino)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-1-benzylsulfanyl-3-(dibenzylamino)butan-2-ol
PubChem CID134927892
Molecular FormulaC25H29NOS
Molecular Weight391.58 g/mol
Exact Mass391.20
IUPAC Name(2R,3S)-1-benzylsulfanyl-3-(dibenzylamino)butan-2-ol
SMILESC[C@@H]([C@@H](O)CSCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H29NOS/c1-21(25(27)20-28-19-24-15-9-4-10-16-24)26(17-22-11-5-2-6-12-22)18-23-13-7-3-8-14-23/h2-16,21,25,27H,17-20H2,1H3/t21-,25-/m0/s1
InChIKeyAQJXHQSXSORJOL-OFVILXPXSA-N
XLogP5.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.58
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[Benzyl(methyl)amino]-3-benzylsulfanylpropan-2-ol
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1-Benzhydrylsulfanyl-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
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(2R)-2-(dibenzylamino)butan-1-ol
CID 57400222
1-(Dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol
CID 70686447
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CID 70688547
1-(Dibenzylamino)-3-phenylsulfanylpropan-2-ol
CID 70690596
1-(Dibenzylamino)-3-(4-fluorophenyl)sulfanylpropan-2-ol
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1-(Dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol
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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-benzylsulfanyl-3-(dibenzylamino)butan-2-ol?
The IUPAC name of (2R,3S)-1-benzylsulfanyl-3-(dibenzylamino)butan-2-ol (CID 134927892) is (2R,3S)-1-benzylsulfanyl-3-(dibenzylamino)butan-2-ol.
What is the SMILES notation for (2R,3S)-1-benzylsulfanyl-3-(dibenzylamino)butan-2-ol?
The canonical SMILES for (2R,3S)-1-benzylsulfanyl-3-(dibenzylamino)butan-2-ol is C[C@@H]([C@@H](O)CSCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,3S)-1-benzylsulfanyl-3-(dibenzylamino)butan-2-ol?
The InChIKey is AQJXHQSXSORJOL-OFVILXPXSA-N. The full InChI is InChI=1S/C25H29NOS/c1-21(25(27)20-28-19-24-15-9-4-10-16-24)26(17-22-11-5-2-6-12-22)18-23-13-7-3-8-14-23/h2-16,21,25,27H,17-20H2,1H3/t21-,25-/m0/s1.
What are the key properties of (2R,3S)-1-benzylsulfanyl-3-(dibenzylamino)butan-2-ol?
(2R,3S)-1-benzylsulfanyl-3-(dibenzylamino)butan-2-ol has a molecular weight of 391.58 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-benzylsulfanyl-3-(dibenzylamino)butan-2-ol is sourced from PubChem (CID 134927892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).