(2R,3S)-3-(dibenzylamino)-1-pentylsulfanylbutan-2-ol

C23H33NOS — CID 102512933

IUPAC(2R,3S)-3-(dibenzylamino)-1-pentylsulfanylbutan-2-ol
SMILESCCCCCSC[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H33NOS/c1-3-4-11-16-26-19-23(25)20(2)24(17-21-12-7-5-8-13-21)18-22-14-9-6-10-15-22/h5-10,12-15,20,23,25H,3-4,11,16-19H2,1-2H3/t20-,23-/m0/s1
InChIKeyMLXNUJGUZNBBNN-REWPJTCUSA-N
MW371.59 g/mol
LogP5.36
Rot. Bonds12

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

(2R,3S)-3-(dibenzylamino)-1-pentylsulfanylbutan-2-ol (PubChem CID 102512933) has the molecular formula C23H33NOS and a molecular weight of 371.59 g/mol. Its IUPAC name is (2R,3S)-3-(dibenzylamino)-1-pentylsulfanylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-(dibenzylamino)-1-pentylsulfanylbutan-2-ol
PubChem CID102512933
Molecular FormulaC23H33NOS
Molecular Weight371.59 g/mol
Exact Mass371.23
IUPAC Name(2R,3S)-3-(dibenzylamino)-1-pentylsulfanylbutan-2-ol
SMILESCCCCCSC[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H33NOS/c1-3-4-11-16-26-19-23(25)20(2)24(17-21-12-7-5-8-13-21)18-22-14-9-6-10-15-22/h5-10,12-15,20,23,25H,3-4,11,16-19H2,1-2H3/t20-,23-/m0/s1
InChIKeyMLXNUJGUZNBBNN-REWPJTCUSA-N
XLogP5.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.59
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[Bis(phenylmethyl)amino]-3-methyl-1-butanol
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1-[Benzyl(ethyl)amino]-3-[benzyl(methyl)amino]propan-2-ol
CID 44427658
1-[Benzyl(methyl)amino]-3-benzylsulfanylpropan-2-ol
CID 44427659
(S)-(+)-2-(Dibenzylamino)-1-propanol
CID 11436768
2-Propanol, (1-dibenzylamino)-, hydrochloride
CID 3051471
(S)-2-(N,N-Dibenzylamino)-3-methylbutanol
CID 13949606
2-(Dibenzylamino)-2-methylpropan-1-ol
CID 67135623
1-Benzhydrylsulfanyl-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 14810501
(2R)-2-(dibenzylamino)butan-1-ol
CID 57400222
1-(Dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol
CID 70686447
1-(Dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol
CID 70688547

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(dibenzylamino)-1-pentylsulfanylbutan-2-ol?
The IUPAC name of (2R,3S)-3-(dibenzylamino)-1-pentylsulfanylbutan-2-ol (CID 102512933) is (2R,3S)-3-(dibenzylamino)-1-pentylsulfanylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-(dibenzylamino)-1-pentylsulfanylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-(dibenzylamino)-1-pentylsulfanylbutan-2-ol is CCCCCSC[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,3S)-3-(dibenzylamino)-1-pentylsulfanylbutan-2-ol?
The InChIKey is MLXNUJGUZNBBNN-REWPJTCUSA-N. The full InChI is InChI=1S/C23H33NOS/c1-3-4-11-16-26-19-23(25)20(2)24(17-21-12-7-5-8-13-21)18-22-14-9-6-10-15-22/h5-10,12-15,20,23,25H,3-4,11,16-19H2,1-2H3/t20-,23-/m0/s1.
What are the key properties of (2R,3S)-3-(dibenzylamino)-1-pentylsulfanylbutan-2-ol?
(2R,3S)-3-(dibenzylamino)-1-pentylsulfanylbutan-2-ol has a molecular weight of 371.59 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(dibenzylamino)-1-pentylsulfanylbutan-2-ol is sourced from PubChem (CID 102512933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).