2-(5-chloro-2-methoxyphenyl)-2-thiomorpholin-4-ylacetic acid

C13H16ClNO3S — CID 72902219

IUPAC2-(5-chloro-2-methoxyphenyl)-2-thiomorpholin-4-ylacetic acid
SMILESCOc1ccc(Cl)cc1C(C(=O)O)N1CCSCC1
InChIInChI=1S/C13H16ClNO3S/c1-18-11-3-2-9(14)8-10(11)12(13(16)17)15-4-6-19-7-5-15/h2-3,8,12H,4-7H2,1H3,(H,16,17)
InChIKeyYGMOJVTUSFEVSH-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.52
Rot. Bonds4

About 2-(5-chloro-2-methoxyphenyl)-2-thiomorpholin-4-ylacetic acid

2-(5-chloro-2-methoxyphenyl)-2-thiomorpholin-4-ylacetic acid (PubChem CID 72902219) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-2-thiomorpholin-4-ylacetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-2-thiomorpholin-4-ylacetic acid
PubChem CID72902219
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name2-(5-chloro-2-methoxyphenyl)-2-thiomorpholin-4-ylacetic acid
SMILESCOc1ccc(Cl)cc1C(C(=O)O)N1CCSCC1
InChIInChI=1S/C13H16ClNO3S/c1-18-11-3-2-9(14)8-10(11)12(13(16)17)15-4-6-19-7-5-15/h2-3,8,12H,4-7H2,1H3,(H,16,17)
InChIKeyYGMOJVTUSFEVSH-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-2-thiomorpholin-4-ylacetic acid?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-2-thiomorpholin-4-ylacetic acid (CID 72902219) is 2-(5-chloro-2-methoxyphenyl)-2-thiomorpholin-4-ylacetic acid.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-2-thiomorpholin-4-ylacetic acid?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-2-thiomorpholin-4-ylacetic acid is COc1ccc(Cl)cc1C(C(=O)O)N1CCSCC1.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-2-thiomorpholin-4-ylacetic acid?
The InChIKey is YGMOJVTUSFEVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-18-11-3-2-9(14)8-10(11)12(13(16)17)15-4-6-19-7-5-15/h2-3,8,12H,4-7H2,1H3,(H,16,17).
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-2-thiomorpholin-4-ylacetic acid?
2-(5-chloro-2-methoxyphenyl)-2-thiomorpholin-4-ylacetic acid has a molecular weight of 301.79 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-2-thiomorpholin-4-ylacetic acid is sourced from PubChem (CID 72902219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).