2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid

C13H16O3S — CID 116871876

IUPAC2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid
SMILESCCSc1ccc(C2(CC(=O)O)COC2)cc1
InChIInChI=1S/C13H16O3S/c1-2-17-11-5-3-10(4-6-11)13(7-12(14)15)8-16-9-13/h3-6H,2,7-9H2,1H3,(H,14,15)
InChIKeyJNLWMXKMDXBTNP-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.54
Rot. Bonds5

About 2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid

2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid (PubChem CID 116871876) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid
PubChem CID116871876
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid
SMILESCCSc1ccc(C2(CC(=O)O)COC2)cc1
InChIInChI=1S/C13H16O3S/c1-2-17-11-5-3-10(4-6-11)13(7-12(14)15)8-16-9-13/h3-6H,2,7-9H2,1H3,(H,14,15)
InChIKeyJNLWMXKMDXBTNP-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]ethanone
CID 116873753
[1-(4-ethylsulfanylphenyl)cyclobutyl]methanol
CID 116963789
2-[3-(1H-pyrrol-3-yl)oxetan-3-yl]acetic acid
CID 116871859
2-(4-ethylsulfanylphenyl)-2-methyloxirane
CID 82469117
3-(4-ethylsulfanylbenzoyl)oxetane-3-carbonitrile
CID 116922296
1-[3-(4-propylphenyl)oxetan-3-yl]propan-2-one
CID 116873804
ethyl 2-[3-(4-chlorophenyl)oxetan-3-yl]acetate
CID 46204178
3-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]butan-1-amine
CID 116870219
2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid
CID 117399175
2-[1-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107684
2-(3-pyridin-4-yloxolan-3-yl)acetic acid
CID 83820200
3-ethyl-3-[4-[4-(3-ethyloxetan-3-yl)phenyl]phenyl]oxetane
CID 101228583

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid?
The IUPAC name of 2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid (CID 116871876) is 2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid?
The canonical SMILES for 2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid is CCSc1ccc(C2(CC(=O)O)COC2)cc1.
What is the InChIKey of 2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid?
The InChIKey is JNLWMXKMDXBTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-2-17-11-5-3-10(4-6-11)13(7-12(14)15)8-16-9-13/h3-6H,2,7-9H2,1H3,(H,14,15).
What are the key properties of 2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid?
2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid has a molecular weight of 252.33 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]acetic acid is sourced from PubChem (CID 116871876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).