2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid

C15H21NO2S — CID 66445166

IUPAC2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cc(C)cc(CN2CCSCC2CC(=O)O)c1
InChIInChI=1S/C15H21NO2S/c1-11-5-12(2)7-13(6-11)9-16-3-4-19-10-14(16)8-15(17)18/h5-7,14H,3-4,8-10H2,1-2H3,(H,17,18)
InChIKeyQIABVQLMTKEUFA-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.70
Rot. Bonds4

About 2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid

2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66445166) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
PubChem CID66445166
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cc(C)cc(CN2CCSCC2CC(=O)O)c1
InChIInChI=1S/C15H21NO2S/c1-11-5-12(2)7-13(6-11)9-16-3-4-19-10-14(16)8-15(17)18/h5-7,14H,3-4,8-10H2,1-2H3,(H,17,18)
InChIKeyQIABVQLMTKEUFA-UHFFFAOYSA-N
XLogP2.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66479716
2-[4-[(2,4-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66421183
2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66420012
2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 115980899
2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445157
2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444765
2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444195
2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114484659
2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444778
2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid
CID 66443021
2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114850994

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid (CID 66445166) is 2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid is Cc1cc(C)cc(CN2CCSCC2CC(=O)O)c1.
What is the InChIKey of 2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is QIABVQLMTKEUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-5-12(2)7-13(6-11)9-16-3-4-19-10-14(16)8-15(17)18/h5-7,14H,3-4,8-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 279.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).