(2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C22H30N2O2S — CID 42211297

IUPAC(2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCc1ccccc1CNCc1ccccc1OC[C@@H](O)CN1CCSCC1
InChIInChI=1S/C22H30N2O2S/c1-18-6-2-3-7-19(18)14-23-15-20-8-4-5-9-22(20)26-17-21(25)16-24-10-12-27-13-11-24/h2-9,21,23,25H,10-17H2,1H3/t21-/m0/s1
InChIKeyTUAOBCRSJLHLDA-NRFANRHFSA-N
MW386.56 g/mol
LogP3.07
Rot. Bonds9

About (2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

(2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 42211297) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is (2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID42211297
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name(2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCc1ccccc1CNCc1ccccc1OC[C@@H](O)CN1CCSCC1
InChIInChI=1S/C22H30N2O2S/c1-18-6-2-3-7-19(18)14-23-15-20-8-4-5-9-22(20)26-17-21(25)16-24-10-12-27-13-11-24/h2-9,21,23,25H,10-17H2,1H3/t21-/m0/s1
InChIKeyTUAOBCRSJLHLDA-NRFANRHFSA-N
XLogP3.07
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 42342944
(2S)-1-[2-[(2-phenylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25459077
(2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 51634139
(2R)-1-[2-(piperidin-1-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280232
1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45193526
1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 72900063
1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45246605
1-[2-methoxy-6-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45250938
1-[2-[[ethyl(2-hydroxyethyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45237035
1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one
CID 45241027
(2S)-1-[2-[[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 28634538
(2R)-1-(2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 1149958

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of (2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 42211297) is (2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is Cc1ccccc1CNCc1ccccc1OC[C@@H](O)CN1CCSCC1.
What is the InChIKey of (2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is TUAOBCRSJLHLDA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-18-6-2-3-7-19(18)14-23-15-20-8-4-5-9-22(20)26-17-21(25)16-24-10-12-27-13-11-24/h2-9,21,23,25H,10-17H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
(2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 386.56 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 42211297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).