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

C14H17NO3S — CID 64603572

IUPAC2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid
SMILESCc1ccc(SCC(=O)N2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C14H17NO3S/c1-10-2-4-12(5-3-10)19-9-13(16)15-7-11(8-15)6-14(17)18/h2-5,11H,6-9H2,1H3,(H,17,18)
InChIKeyRUACURAGDSQUJP-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.02
Rot. Bonds5

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

2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid (PubChem CID 64603572) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid
PubChem CID64603572
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid
SMILESCc1ccc(SCC(=O)N2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C14H17NO3S/c1-10-2-4-12(5-3-10)19-9-13(16)15-7-11(8-15)6-14(17)18/h2-5,11H,6-9H2,1H3,(H,17,18)
InChIKeyRUACURAGDSQUJP-UHFFFAOYSA-N
XLogP2.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-methylsulfanylacetyl)azetidin-3-yl]acetic acid
CID 64603746
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
2-[1-[2-(4-bromophenyl)sulfanylacetyl]piperidin-3-yl]acetic acid
CID 62690236
2-[1-[3-(4-methylphenoxy)propanoyl]azetidin-3-yl]acetic acid
CID 64603524
1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone
CID 53034628
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 79410531
1-[3-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 119487428
2-[1-[2-(2,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]acetic acid
CID 64604599
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 70748789
1-[2-(hydroxymethyl)morpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone
CID 81209125
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone
CID 106671220
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51938857

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid (CID 64603572) is 2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid is Cc1ccc(SCC(=O)N2CC(CC(=O)O)C2)cc1.
What is the InChIKey of 2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid?
The InChIKey is RUACURAGDSQUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-2-4-12(5-3-10)19-9-13(16)15-7-11(8-15)6-14(17)18/h2-5,11H,6-9H2,1H3,(H,17,18).
What are the key properties of 2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid?
2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid has a molecular weight of 279.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64603572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).