2-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]acetic acid

C13H13F2NO3S — CID 64604599

IUPAC2-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)CSc2ccc(F)cc2F)C1
InChIInChI=1S/C13H13F2NO3S/c14-9-1-2-11(10(15)4-9)20-7-12(17)16-5-8(6-16)3-13(18)19/h1-2,4,8H,3,5-7H2,(H,18,19)
InChIKeyIBYUYLPKVBWZHP-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.99
Rot. Bonds5

About 2-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]acetic acid

2-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]acetic acid (PubChem CID 64604599) has the molecular formula C13H13F2NO3S and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]acetic acid
PubChem CID64604599
Molecular FormulaC13H13F2NO3S
Molecular Weight301.31 g/mol
Exact Mass301.06
IUPAC Name2-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)CSc2ccc(F)cc2F)C1
InChIInChI=1S/C13H13F2NO3S/c14-9-1-2-11(10(15)4-9)20-7-12(17)16-5-8(6-16)3-13(18)19/h1-2,4,8H,3,5-7H2,(H,18,19)
InChIKeyIBYUYLPKVBWZHP-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[3-(2-fluorophenyl)sulfanylpropanoyl]azetidin-3-yl]acetic acid
CID 64605784
2-(2,4-difluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43393816
2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid
CID 64603572
1-[2-(2,4-difluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146582
2-[1-[3-(4-fluorophenyl)propanoyl]azetidin-3-yl]acetic acid
CID 64604563
2-[1-[2-(2-fluorophenoxy)acetyl]azetidin-3-yl]acetic acid
CID 64604597
2-(2,4-difluorophenyl)sulfanylacetate
CID 7129456
2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63764152
2-[1-(2-methylsulfanylacetyl)azetidin-3-yl]acetic acid
CID 64603746
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-fluorophenyl)sulfanylethanone
CID 106671689
2-[1-[(4-fluoro-2-methoxyphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617654
1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone
CID 26312773

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]acetic acid (CID 64604599) is 2-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)CSc2ccc(F)cc2F)C1.
What is the InChIKey of 2-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]acetic acid?
The InChIKey is IBYUYLPKVBWZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3S/c14-9-1-2-11(10(15)4-9)20-7-12(17)16-5-8(6-16)3-13(18)19/h1-2,4,8H,3,5-7H2,(H,18,19).
What are the key properties of 2-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]acetic acid?
2-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]acetic acid has a molecular weight of 301.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64604599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).