2-[4-[1-(2-methoxy-5-methylphenyl)ethyl]thiomorpholin-3-yl]acetic acid

C16H23NO3S — CID 66419993

IUPAC2-[4-[1-(2-methoxy-5-methylphenyl)ethyl]thiomorpholin-3-yl]acetic acid
SMILESCOc1ccc(C)cc1C(C)N1CCSCC1CC(=O)O
InChIInChI=1S/C16H23NO3S/c1-11-4-5-15(20-3)14(8-11)12(2)17-6-7-21-10-13(17)9-16(18)19/h4-5,8,12-13H,6-7,9-10H2,1-3H3,(H,18,19)
InChIKeyNLWMQOKQGUEMSE-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.96
Rot. Bonds5

About 2-[4-[1-(2-methoxy-5-methylphenyl)ethyl]thiomorpholin-3-yl]acetic acid

2-[4-[1-(2-methoxy-5-methylphenyl)ethyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66419993) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[4-[1-(2-methoxy-5-methylphenyl)ethyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(2-methoxy-5-methylphenyl)ethyl]thiomorpholin-3-yl]acetic acid
PubChem CID66419993
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-[4-[1-(2-methoxy-5-methylphenyl)ethyl]thiomorpholin-3-yl]acetic acid
SMILESCOc1ccc(C)cc1C(C)N1CCSCC1CC(=O)O
InChIInChI=1S/C16H23NO3S/c1-11-4-5-15(20-3)14(8-11)12(2)17-6-7-21-10-13(17)9-16(18)19/h4-5,8,12-13H,6-7,9-10H2,1-3H3,(H,18,19)
InChIKeyNLWMQOKQGUEMSE-UHFFFAOYSA-N
XLogP2.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
2-[4-[1-(2-methoxyphenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid
CID 66443617
2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 97318583
2-[4-[(2,4-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66421183
2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid
CID 119210151
3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366778
2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210624
2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid
CID 119210682
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid
CID 120686600
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445166
2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210789

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-methoxy-5-methylphenyl)ethyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[1-(2-methoxy-5-methylphenyl)ethyl]thiomorpholin-3-yl]acetic acid (CID 66419993) is 2-[4-[1-(2-methoxy-5-methylphenyl)ethyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(2-methoxy-5-methylphenyl)ethyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(2-methoxy-5-methylphenyl)ethyl]thiomorpholin-3-yl]acetic acid is COc1ccc(C)cc1C(C)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[1-(2-methoxy-5-methylphenyl)ethyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is NLWMQOKQGUEMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11-4-5-15(20-3)14(8-11)12(2)17-6-7-21-10-13(17)9-16(18)19/h4-5,8,12-13H,6-7,9-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-[1-(2-methoxy-5-methylphenyl)ethyl]thiomorpholin-3-yl]acetic acid?
2-[4-[1-(2-methoxy-5-methylphenyl)ethyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 309.43 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-methoxy-5-methylphenyl)ethyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66419993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).