2-[1-(2-ethylsulfanylethyl)azetidin-3-yl]propanoic acid

C10H19NO2S — CID 116684199

IUPAC2-[1-(2-ethylsulfanylethyl)azetidin-3-yl]propanoic acid
SMILESCCSCCN1CC(C(C)C(=O)O)C1
InChIInChI=1S/C10H19NO2S/c1-3-14-5-4-11-6-9(7-11)8(2)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)
InChIKeyAQODQKCBDFFEFU-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.39
Rot. Bonds6

About 2-[1-(2-ethylsulfanylethyl)azetidin-3-yl]propanoic acid

2-[1-(2-ethylsulfanylethyl)azetidin-3-yl]propanoic acid (PubChem CID 116684199) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-[1-(2-ethylsulfanylethyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2-ethylsulfanylethyl)azetidin-3-yl]propanoic acid
PubChem CID116684199
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2-[1-(2-ethylsulfanylethyl)azetidin-3-yl]propanoic acid
SMILESCCSCCN1CC(C(C)C(=O)O)C1
InChIInChI=1S/C10H19NO2S/c1-3-14-5-4-11-6-9(7-11)8(2)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)
InChIKeyAQODQKCBDFFEFU-UHFFFAOYSA-N
XLogP1.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3,3-dimethylbutyl)azetidin-3-yl]propanoic acid
CID 116683997
2-[1-(3-amino-3-oxopropyl)azetidin-3-yl]propanoic acid
CID 116684049
1-(2-ethylsulfanylethyl)azetidin-3-ol
CID 115773113
2-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116684054
2-[1-[2-oxo-2-(prop-2-enylamino)ethyl]azetidin-3-yl]propanoic acid
CID 116683943
2-(2-ethylsulfanylethyl)propanedioic acid
CID 87754532
2-[1-[(E)-3-chloroprop-2-enyl]azetidin-3-yl]propanoic acid
CID 116684092
2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid
CID 116684013
3-(1-carboxyethyl)azetidine-1-carboxylic acid
CID 123935097
2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid
CID 104892422
2-[1-(butan-2-ylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682729
2-[1-(diethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116681625

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylsulfanylethyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(2-ethylsulfanylethyl)azetidin-3-yl]propanoic acid (CID 116684199) is 2-[1-(2-ethylsulfanylethyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(2-ethylsulfanylethyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(2-ethylsulfanylethyl)azetidin-3-yl]propanoic acid is CCSCCN1CC(C(C)C(=O)O)C1.
What is the InChIKey of 2-[1-(2-ethylsulfanylethyl)azetidin-3-yl]propanoic acid?
The InChIKey is AQODQKCBDFFEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-3-14-5-4-11-6-9(7-11)8(2)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-[1-(2-ethylsulfanylethyl)azetidin-3-yl]propanoic acid?
2-[1-(2-ethylsulfanylethyl)azetidin-3-yl]propanoic acid has a molecular weight of 217.33 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylsulfanylethyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116684199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).