(1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol

C18H23NO3S — CID 98851139

IUPAC(1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol
SMILESCOc1cccc([C@H](O)CN[C@@H](C)c2ccc([S@](C)=O)cc2)c1
InChIInChI=1S/C18H23NO3S/c1-13(14-7-9-17(10-8-14)23(3)21)19-12-18(20)15-5-4-6-16(11-15)22-2/h4-11,13,18-20H,12H2,1-3H3/t13-,18+,23-/m0/s1
InChIKeyAYPWJOHCIQKVNJ-PIPLOTLNSA-N
MW333.45 g/mol
LogP2.82
Rot. Bonds7

About (1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol

(1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol (PubChem CID 98851139) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol.

Molecular Properties

Compound Name(1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol
PubChem CID98851139
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol
SMILESCOc1cccc([C@H](O)CN[C@@H](C)c2ccc([S@](C)=O)cc2)c1
InChIInChI=1S/C18H23NO3S/c1-13(14-7-9-17(10-8-14)23(3)21)19-12-18(20)15-5-4-6-16(11-15)22-2/h4-11,13,18-20H,12H2,1-3H3/t13-,18+,23-/m0/s1
InChIKeyAYPWJOHCIQKVNJ-PIPLOTLNSA-N
XLogP2.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol with MolForge

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Related Compounds

1-(3-methoxyphenyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]ethanol
CID 81347397
2-[1-(4-chlorophenyl)ethylamino]-1-(3-methoxyphenyl)ethanol
CID 78966129
2-[1-(4-ethoxyphenyl)ethylamino]-1-(3-methoxyphenyl)ethanol
CID 111382254
methyl N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamate
CID 110663358
1-(4-methoxyphenyl)-2-(1-phenylethylamino)ethanol
CID 60766376
2-[1-(2-fluorophenyl)ethylamino]-1-(3-methoxyphenyl)ethanol
CID 78966130
1-(3-methoxyphenyl)-2-(pentan-2-ylamino)ethanol
CID 78967072
1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butan-2-ol
CID 81373116
2-[1-(2-methoxy-5-methylphenyl)ethylamino]-1-(3-methoxyphenyl)ethanol
CID 111382243
2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-1-(3-methoxyphenyl)ethanol
CID 81133562
1-(2-chlorophenyl)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]ethanol
CID 81355347
4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]pentan-1-ol
CID 81135224

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol?
The IUPAC name of (1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol (CID 98851139) is (1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol.
What is the SMILES notation for (1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol?
The canonical SMILES for (1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol is COc1cccc([C@H](O)CN[C@@H](C)c2ccc([S@](C)=O)cc2)c1.
What is the InChIKey of (1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol?
The InChIKey is AYPWJOHCIQKVNJ-PIPLOTLNSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-13(14-7-9-17(10-8-14)23(3)21)19-12-18(20)15-5-4-6-16(11-15)22-2/h4-11,13,18-20H,12H2,1-3H3/t13-,18+,23-/m0/s1.
What are the key properties of (1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol?
(1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol has a molecular weight of 333.45 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol is sourced from PubChem (CID 98851139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).