2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid

C16H23NO3S — CID 66443617

IUPAC2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid
SMILESCOc1ccccc1CC(C)N1CCSCC1CC(=O)O
InChIInChI=1S/C16H23NO3S/c1-12(9-13-5-3-4-6-15(13)20-2)17-7-8-21-11-14(17)10-16(18)19/h3-6,12,14H,7-11H2,1-2H3,(H,18,19)
InChIKeyHORBSGIQPIIUNM-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.52
Rot. Bonds6

About 2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid

2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid (PubChem CID 66443617) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid
PubChem CID66443617
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid
SMILESCOc1ccccc1CC(C)N1CCSCC1CC(=O)O
InChIInChI=1S/C16H23NO3S/c1-12(9-13-5-3-4-6-15(13)20-2)17-7-8-21-11-14(17)10-16(18)19/h3-6,12,14H,7-11H2,1-2H3,(H,18,19)
InChIKeyHORBSGIQPIIUNM-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[1-(2-methoxyphenyl)propan-2-yl]morpholin-2-yl]acetic acid
CID 66433343
3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 69226800
2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 97318583
2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid
CID 119210376
1-(1,4-dithian-2-yl)-2-(2-methoxyphenyl)ethanamine
CID 79971404
2-[(2-methoxyphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 61181869
N-[2-(2-methoxyphenyl)-1-(4-methylthiomorpholin-3-yl)ethyl]propan-1-amine
CID 106445493
1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 129414877
2-[1-[1-(2-methoxyphenyl)ethyl]piperidin-4-yl]acetic acid
CID 79606010
2-[1-(2,6-dimethoxybenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371256
N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylpyrrolidine-1-carboxamide
CID 115665268
(2R)-1-(2-methoxyphenyl)propan-2-ol
CID 6951555

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid (CID 66443617) is 2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid is COc1ccccc1CC(C)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid?
The InChIKey is HORBSGIQPIIUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12(9-13-5-3-4-6-15(13)20-2)17-7-8-21-11-14(17)10-16(18)19/h3-6,12,14H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid?
2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid has a molecular weight of 309.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).