2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid

C18H25NO3S — CID 119210376

IUPAC2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid
SMILESCC(C)Cc1ccc(CC(=O)N2CCSCC2CC(=O)O)cc1
InChIInChI=1S/C18H25NO3S/c1-13(2)9-14-3-5-15(6-4-14)10-17(20)19-7-8-23-12-16(19)11-18(21)22/h3-6,13,16H,7-12H2,1-2H3,(H,21,22)
InChIKeyLEUFYYKJQFSUIE-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.85
Rot. Bonds6

About 2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210376) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210376
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid
SMILESCC(C)Cc1ccc(CC(=O)N2CCSCC2CC(=O)O)cc1
InChIInChI=1S/C18H25NO3S/c1-13(2)9-14-3-5-15(6-4-14)10-17(20)19-7-8-23-12-16(19)11-18(21)22/h3-6,13,16H,7-12H2,1-2H3,(H,21,22)
InChIKeyLEUFYYKJQFSUIE-UHFFFAOYSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-[(2-phenylacetyl)amino]acetyl]thiomorpholin-3-yl]acetic acid
CID 119210083
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
CID 119210437
2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid
CID 119210887
2-[4-(4-aminopentanoyl)thiomorpholin-3-yl]acetic acid
CID 66443584
2-[4-[3-(4-ethylsulfonylphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 120520746
2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid
CID 66443592
2-(4-methylphenyl)-N-[[4-[2-(4-methylphenyl)acetyl]thiomorpholin-3-yl]methyl]acetamide
CID 75440848
2-(4-decanoylthiomorpholin-3-yl)acetic acid
CID 66444636
2-(4-nonanoylthiomorpholin-3-yl)acetic acid
CID 66445249
2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210624
2-[4-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210876

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid (CID 119210376) is 2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid is CC(C)Cc1ccc(CC(=O)N2CCSCC2CC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is LEUFYYKJQFSUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-13(2)9-14-3-5-15(6-4-14)10-17(20)19-7-8-23-12-16(19)11-18(21)22/h3-6,13,16H,7-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 335.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).