3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid

C15H19NO2S — CID 77016247

IUPAC3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CSCCN1Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C15H19NO2S/c1-12-11-19-9-8-16(12)10-14-5-3-2-4-13(14)6-7-15(17)18/h2-7,12H,8-11H2,1H3,(H,17,18)
InChIKeyLYOQKXWDXPQTDG-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.72
Rot. Bonds4

About 3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid

3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 77016247) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID77016247
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CSCCN1Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C15H19NO2S/c1-12-11-19-9-8-16(12)10-14-5-3-2-4-13(14)6-7-15(17)18/h2-7,12H,8-11H2,1H3,(H,17,18)
InChIKeyLYOQKXWDXPQTDG-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77002011
3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 76909172
3-[2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908365
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76987316
3-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76980914
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
(E)-3-[5-chloro-2-(3-methylthiomorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858534
(E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 115966742
3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 77135374
(E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 80583194
(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641973

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid (CID 77016247) is 3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid is CC1CSCCN1Cc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is LYOQKXWDXPQTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-12-11-19-9-8-16(12)10-14-5-3-2-4-13(14)6-7-15(17)18/h2-7,12H,8-11H2,1H3,(H,17,18).
What are the key properties of 3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 277.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77016247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).