2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid

C15H21NO2S — CID 116684512

IUPAC2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid
SMILESCSc1ccc(C(C)N2CC(C(C)C(=O)O)C2)cc1
InChIInChI=1S/C15H21NO2S/c1-10(15(17)18)13-8-16(9-13)11(2)12-4-6-14(19-3)7-5-12/h4-7,10-11,13H,8-9H2,1-3H3,(H,17,18)
InChIKeyNAPMRCIBUUYVAX-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.12
Rot. Bonds5

About 2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid

2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid (PubChem CID 116684512) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid
PubChem CID116684512
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid
SMILESCSc1ccc(C(C)N2CC(C(C)C(=O)O)C2)cc1
InChIInChI=1S/C15H21NO2S/c1-10(15(17)18)13-8-16(9-13)11(2)12-4-6-14(19-3)7-5-12/h4-7,10-11,13H,8-9H2,1-3H3,(H,17,18)
InChIKeyNAPMRCIBUUYVAX-UHFFFAOYSA-N
XLogP3.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1-pyridin-4-ylethyl)azetidin-3-yl]propanoic acid
CID 116684728
2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid
CID 116684661
4-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidin-3-amine
CID 103575456
3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064359
2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid
CID 116684727
3-ethyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65063989
1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid
CID 65071734
3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid
CID 116908085
2-fluoro-2-(4-methylsulfanylphenyl)acetic acid
CID 22350081
2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid
CID 116681172
1-(1-phenylethyl)azetidine-3-carboxylic acid
CID 65071589
2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid
CID 116681574

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid (CID 116684512) is 2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid is CSc1ccc(C(C)N2CC(C(C)C(=O)O)C2)cc1.
What is the InChIKey of 2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid?
The InChIKey is NAPMRCIBUUYVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-10(15(17)18)13-8-16(9-13)11(2)12-4-6-14(19-3)7-5-12/h4-7,10-11,13H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid?
2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid has a molecular weight of 279.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116684512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).