2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid

C13H17NO2S — CID 64618526

IUPAC2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid
SMILESCSc1ccc(CN2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C13H17NO2S/c1-17-12-4-2-10(3-5-12)7-14-8-11(9-14)6-13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16)
InChIKeyZJBVKRRIBIZESJ-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.32
Rot. Bonds5

About 2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid

2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid (PubChem CID 64618526) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid
PubChem CID64618526
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid
SMILESCSc1ccc(CN2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C13H17NO2S/c1-17-12-4-2-10(3-5-12)7-14-8-11(9-14)6-13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16)
InChIKeyZJBVKRRIBIZESJ-UHFFFAOYSA-N
XLogP2.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(3,4-dichlorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64617121
2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64618401
2-[1-[(3,4-dimethoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 64615889
1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2901181
2-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]acetic acid
CID 64616119
2-[4-[(4-methylsulfanylphenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516540
(3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660835
2-(1-benzylazetidin-3-yl)acetamide
CID 67172961
[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 24724625
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65341123
2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid
CID 65059942
2-[1-[(3-cyclopropylphenyl)methyl]azetidin-3-yl]acetic acid
CID 79978496

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid (CID 64618526) is 2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid is CSc1ccc(CN2CC(CC(=O)O)C2)cc1.
What is the InChIKey of 2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid?
The InChIKey is ZJBVKRRIBIZESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-17-12-4-2-10(3-5-12)7-14-8-11(9-14)6-13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16).
What are the key properties of 2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid?
2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid has a molecular weight of 251.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64618526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).