4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid

C13H14FNO3S — CID 82901000

IUPAC4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCSCC2C(=O)O)ccc1F
InChIInChI=1S/C13H14FNO3S/c1-8-6-9(2-3-10(8)14)12(16)15-4-5-19-7-11(15)13(17)18/h2-3,6,11H,4-5,7H2,1H3,(H,17,18)
InChIKeyJCBKXPCLSPDEHF-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.78
Rot. Bonds2

About 4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid

4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid (PubChem CID 82901000) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid
PubChem CID82901000
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCSCC2C(=O)O)ccc1F
InChIInChI=1S/C13H14FNO3S/c1-8-6-9(2-3-10(8)14)12(16)15-4-5-19-7-11(15)13(17)18/h2-3,6,11H,4-5,7H2,1H3,(H,17,18)
InChIKeyJCBKXPCLSPDEHF-UHFFFAOYSA-N
XLogP1.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 78980259
4-ethyl-1-(4-fluoro-3-methylbenzoyl)piperidine-2-carboxylic acid
CID 114427211
3-(4-fluoro-3-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792472
4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979434
4-[(3-fluoro-4-methylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904708
4-(1H-indazole-6-carbonyl)thiomorpholine-3-carboxylic acid
CID 82901552
4-(4-chloro-2-hydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901277
4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid
CID 78980529
2-ethyl-3-(4-fluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792343
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 82901483

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid (CID 82901000) is 4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid is Cc1cc(C(=O)N2CCSCC2C(=O)O)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is JCBKXPCLSPDEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-8-6-9(2-3-10(8)14)12(16)15-4-5-19-7-11(15)13(17)18/h2-3,6,11H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid?
4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 283.32 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylbenzoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82901000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).