(2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol

C17H20BrNO2S — CID 2106525

IUPAC(2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol
SMILESO[C@H](CNCCSc1ccc(Br)cc1)COc1ccccc1
InChIInChI=1S/C17H20BrNO2S/c18-14-6-8-17(9-7-14)22-11-10-19-12-15(20)13-21-16-4-2-1-3-5-16/h1-9,15,19-20H,10-13H2/t15-/m1/s1
InChIKeyPEFHYJRJNNHLSO-OAHLLOKOSA-N
MW382.32 g/mol
LogP3.57
Rot. Bonds9

About (2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol

(2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol (PubChem CID 2106525) has the molecular formula C17H20BrNO2S and a molecular weight of 382.32 g/mol. Its IUPAC name is (2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol
PubChem CID2106525
Molecular FormulaC17H20BrNO2S
Molecular Weight382.32 g/mol
Exact Mass381.04
IUPAC Name(2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol
SMILESO[C@H](CNCCSc1ccc(Br)cc1)COc1ccccc1
InChIInChI=1S/C17H20BrNO2S/c18-14-6-8-17(9-7-14)22-11-10-19-12-15(20)13-21-16-4-2-1-3-5-16/h1-9,15,19-20H,10-13H2/t15-/m1/s1
InChIKeyPEFHYJRJNNHLSO-OAHLLOKOSA-N
XLogP3.57
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-phenoxy-3-(2-phenylsulfanylethylamino)propan-2-ol
CID 10685878
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol
CID 54938591
1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
1-(3-bromophenoxy)-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol
CID 106429304
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
1-(5-bromo-2-methylanilino)-3-phenoxypropan-2-ol
CID 60910317
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
(2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 94200272
5-[(2-hydroxy-3-phenoxypropyl)amino]-2-methylpentan-1-ol
CID 106160109

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol?
The IUPAC name of (2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol (CID 2106525) is (2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol is O[C@H](CNCCSc1ccc(Br)cc1)COc1ccccc1.
What is the InChIKey of (2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol?
The InChIKey is PEFHYJRJNNHLSO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20BrNO2S/c18-14-6-8-17(9-7-14)22-11-10-19-12-15(20)13-21-16-4-2-1-3-5-16/h1-9,15,19-20H,10-13H2/t15-/m1/s1.
What are the key properties of (2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol?
(2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol has a molecular weight of 382.32 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(4-bromophenyl)sulfanylethylamino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 2106525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).