4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid

C15H19NO3S — CID 82901281

IUPAC4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid
SMILESCc1ccccc1CCC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C15H19NO3S/c1-11-4-2-3-5-12(11)6-7-14(17)16-8-9-20-10-13(16)15(18)19/h2-5,13H,6-10H2,1H3,(H,18,19)
InChIKeySDENPBGCEIHDQO-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.96
Rot. Bonds4

About 4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid

4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82901281) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid
PubChem CID82901281
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid
SMILESCc1ccccc1CCC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C15H19NO3S/c1-11-4-2-3-5-12(11)6-7-14(17)16-8-9-20-10-13(16)15(18)19/h2-5,13H,6-10H2,1H3,(H,18,19)
InChIKeySDENPBGCEIHDQO-UHFFFAOYSA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 78980263
4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82900694
4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82904188
4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid
CID 82900928
(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122115329
4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
CID 78979641
3-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61204063
methyl (2R)-1-[3-(2-methylphenyl)propanoyl]piperidine-2-carboxylate
CID 79835578
4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
CID 78979759
4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid
CID 78979907
4-(2-thiophen-3-ylacetyl)thiomorpholine-3-carboxylic acid
CID 78979377
4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]thiomorpholine-3-carboxylic acid
CID 82900693

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid (CID 82901281) is 4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid is Cc1ccccc1CCC(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is SDENPBGCEIHDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11-4-2-3-5-12(11)6-7-14(17)16-8-9-20-10-13(16)15(18)19/h2-5,13H,6-10H2,1H3,(H,18,19).
What are the key properties of 4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid?
4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82901281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).