2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid

C19H27NO4S — CID 119210682

IUPAC2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid
SMILESCc1ccc(C)c(OCCCCC(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C19H27NO4S/c1-14-6-7-15(2)17(11-14)24-9-4-3-5-18(21)20-8-10-25-13-16(20)12-19(22)23/h6-7,11,16H,3-5,8-10,12-13H2,1-2H3,(H,22,23)
InChIKeySPCIEZDLDKOGIZ-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.27
Rot. Bonds8

About 2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid

2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210682) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210682
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Name2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid
SMILESCc1ccc(C)c(OCCCCC(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C19H27NO4S/c1-14-6-7-15(2)17(11-14)24-9-4-3-5-18(21)20-8-10-25-13-16(20)12-19(22)23/h6-7,11,16H,3-5,8-10,12-13H2,1-2H3,(H,22,23)
InChIKeySPCIEZDLDKOGIZ-UHFFFAOYSA-N
XLogP3.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]thiomorpholin-3-yl]acetic acid
CID 120686600
2-[1-[5-(2,5-dimethylphenoxy)pentanoyl]piperidin-4-yl]acetic acid
CID 119178451
2-(4-decanoylthiomorpholin-3-yl)acetic acid
CID 66444636
2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
3-[3-(2,5-dimethylphenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359237
2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210980
6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
CID 57182380
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
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-(3-fluoro-4-methoxyphenyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210624

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid (CID 119210682) is 2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid is Cc1ccc(C)c(OCCCCC(=O)N2CCSCC2CC(=O)O)c1.
What is the InChIKey of 2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is SPCIEZDLDKOGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-14-6-7-15(2)17(11-14)24-9-4-3-5-18(21)20-8-10-25-13-16(20)12-19(22)23/h6-7,11,16H,3-5,8-10,12-13H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 365.50 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2,5-dimethylphenoxy)pentanoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).