methyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate

C16H23NO2S — CID 115756205

IUPACmethyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CN1CCSC(C)C1C
InChIInChI=1S/C16H23NO2S/c1-12-13(2)20-9-8-17(12)11-15-7-5-4-6-14(15)10-16(18)19-3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyAHALNGBJMYHERK-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.73
Rot. Bonds4

About methyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate

methyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate (PubChem CID 115756205) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is methyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate
PubChem CID115756205
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Namemethyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CN1CCSC(C)C1C
InChIInChI=1S/C16H23NO2S/c1-12-13(2)20-9-8-17(12)11-15-7-5-4-6-14(15)10-16(18)19-3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyAHALNGBJMYHERK-UHFFFAOYSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-[(2,3-dimethylpiperidin-1-yl)methyl]phenyl]acetate
CID 115462840
(2,6-diethylphenyl) 2-(2,3-dimethylthiomorpholin-4-yl)acetate
CID 167289690
methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate
CID 114198562
methyl 2-[2-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]acetate
CID 115462531
2-[4-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetic acid
CID 105346194
methyl 2-[2-[(2-carbamoylpiperidin-1-yl)methyl]phenyl]acetate
CID 115462737
methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate
CID 115462844
methyl 2-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate
CID 115462600
3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-fluorobenzohydrazide
CID 107458745
methyl 2-[2-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]acetate
CID 102676457
methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate
CID 115461206
methyl 2-[2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]acetate
CID 115463329

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate (CID 115756205) is methyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate is COC(=O)Cc1ccccc1CN1CCSC(C)C1C.
What is the InChIKey of methyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate?
The InChIKey is AHALNGBJMYHERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-13(2)20-9-8-17(12)11-15-7-5-4-6-14(15)10-16(18)19-3/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of methyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate?
methyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate has a molecular weight of 293.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2,3-dimethylthiomorpholin-4-yl)methyl]phenyl]acetate is sourced from PubChem (CID 115756205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).