1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone

C18H27NO5S — CID 134711707

IUPAC1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)CSC(C)C)cc1OC
InChIInChI=1S/C18H27NO5S/c1-12(2)25-11-17(21)19-7-8-24-16(10-20)18(19)13-5-6-14(22-3)15(9-13)23-4/h5-6,9,12,16,18,20H,7-8,10-11H2,1-4H3/t16-,18-/m1/s1
InChIKeyBMPNMTQLVTWUEE-SJLPKXTDSA-N
MW369.48 g/mol
LogP2.11
Rot. Bonds7

About 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone

1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone (PubChem CID 134711707) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone
PubChem CID134711707
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)CSC(C)C)cc1OC
InChIInChI=1S/C18H27NO5S/c1-12(2)25-11-17(21)19-7-8-24-16(10-20)18(19)13-5-6-14(22-3)15(9-13)23-4/h5-6,9,12,16,18,20H,7-8,10-11H2,1-4H3/t16-,18-/m1/s1
InChIKeyBMPNMTQLVTWUEE-SJLPKXTDSA-N
XLogP2.11
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone
CID 134697404
cyclopentyl-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone
CID 134712153
3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 134708050
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone
CID 134711992
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone
CID 134699130
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-methoxyphenyl)methanone
CID 134706013
1-[2-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]pyrimidin-2-one
CID 155915858
1-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-3-pyrazin-2-ylpropan-1-one
CID 155493256
[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-(3-methylbutyl)morpholin-2-yl]methanol
CID 134706396
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone
CID 134713064
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 134708816
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(2H-indazol-3-yl)ethanone
CID 134701989

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone?
The IUPAC name of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone (CID 134711707) is 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone?
The canonical SMILES for 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone is COc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)CSC(C)C)cc1OC.
What is the InChIKey of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone?
The InChIKey is BMPNMTQLVTWUEE-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-12(2)25-11-17(21)19-7-8-24-16(10-20)18(19)13-5-6-14(22-3)15(9-13)23-4/h5-6,9,12,16,18,20H,7-8,10-11H2,1-4H3/t16-,18-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone?
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone has a molecular weight of 369.48 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone is sourced from PubChem (CID 134711707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).