2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid

C14H17NO3S — CID 114199819

IUPAC2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid
SMILESCC1CSCCN1C(=O)c1ccccc1CC(=O)O
InChIInChI=1S/C14H17NO3S/c1-10-9-19-7-6-15(10)14(18)12-5-3-2-4-11(12)8-13(16)17/h2-5,10H,6-9H2,1H3,(H,16,17)
InChIKeyJSFWMMUEUYXBGU-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.89
Rot. Bonds3

About 2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid

2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid (PubChem CID 114199819) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid
PubChem CID114199819
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid
SMILESCC1CSCCN1C(=O)c1ccccc1CC(=O)O
InChIInChI=1S/C14H17NO3S/c1-10-9-19-7-6-15(10)14(18)12-5-3-2-4-11(12)8-13(16)17/h2-5,10H,6-9H2,1H3,(H,16,17)
InChIKeyJSFWMMUEUYXBGU-UHFFFAOYSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 81002713
(5-fluoro-2-hydroxyphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 115299119
(2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 107030386
3-[4-(3-methylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 77135374
4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979560
ethyl 3-[2-[(3R)-3-(hydroxymethyl)thiomorpholine-4-carbonyl]phenyl]propanoate
CID 156874429
2-[2-(4-methylpiperazine-1-carbonyl)phenyl]acetic acid
CID 114199768
(2R)-2-[(3-methylthiomorpholine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 104902432
2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 114343400
3-amino-2-methyl-1-(3-methylthiomorpholin-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119785840
4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979585
(3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 114011365

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid (CID 114199819) is 2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid is CC1CSCCN1C(=O)c1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid?
The InChIKey is JSFWMMUEUYXBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-9-19-7-6-15(10)14(18)12-5-3-2-4-11(12)8-13(16)17/h2-5,10H,6-9H2,1H3,(H,16,17).
What are the key properties of 2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid?
2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid has a molecular weight of 279.36 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid is sourced from PubChem (CID 114199819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).