1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid

C13H16O3S — CID 116875001

IUPAC1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid
SMILESCc1ccsc1C1(C2(C(=O)O)CCC2)COC1
InChIInChI=1S/C13H16O3S/c1-9-3-6-17-10(9)13(7-16-8-13)12(11(14)15)4-2-5-12/h3,6H,2,4-5,7-8H2,1H3,(H,14,15)
InChIKeyAJJNBUYPFNPHTH-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.58
Rot. Bonds3

About 1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid

1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid (PubChem CID 116875001) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid
PubChem CID116875001
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid
SMILESCc1ccsc1C1(C2(C(=O)O)CCC2)COC1
InChIInChI=1S/C13H16O3S/c1-9-3-6-17-10(9)13(7-16-8-13)12(11(14)15)4-2-5-12/h3,6H,2,4-5,7-8H2,1H3,(H,14,15)
InChIKeyAJJNBUYPFNPHTH-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclopropyl]methanamine
CID 116874842
3-(3-methylthiophen-2-yl)oxetane-3-carbaldehyde
CID 116872428
[3-(hydroxymethyl)oxetan-3-yl]-(3-methylthiophen-2-yl)methanone
CID 116922663
1-[3-(5-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116874687
2-amino-1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]ethanol
CID 116874546
2-methyl-2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propanenitrile
CID 116873690
1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116874690
1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]propan-2-amine
CID 116869900
2-[3-(3-methylthiophen-2-yl)oxetan-3-yl]piperidine
CID 116870952
N-methyl-4-[3-(3-methylthiophen-2-yl)oxetan-3-yl]aniline
CID 116871239
(1-methoxycyclopentyl)-(3-methylthiophen-2-yl)methanone
CID 104610097
N-[4-(hydroxymethyl)oxan-4-yl]-3-methylthiophene-2-carboxamide
CID 113358062

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid (CID 116875001) is 1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid is Cc1ccsc1C1(C2(C(=O)O)CCC2)COC1.
What is the InChIKey of 1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid?
The InChIKey is AJJNBUYPFNPHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9-3-6-17-10(9)13(7-16-8-13)12(11(14)15)4-2-5-12/h3,6H,2,4-5,7-8H2,1H3,(H,14,15).
What are the key properties of 1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid?
1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid has a molecular weight of 252.33 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylthiophen-2-yl)oxetan-3-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116875001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).