3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid

C12H13NO2S — CID 105496523

IUPAC3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid
SMILESO=C(O)C1(N2Cc3ccccc3C2)CSC1
InChIInChI=1S/C12H13NO2S/c14-11(15)12(7-16-8-12)13-5-9-3-1-2-4-10(9)6-13/h1-4H,5-8H2,(H,14,15)
InChIKeyAIYFWKVOVMMLFH-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.57
Rot. Bonds2

About 3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid

3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid (PubChem CID 105496523) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid
PubChem CID105496523
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid
SMILESO=C(O)C1(N2Cc3ccccc3C2)CSC1
InChIInChI=1S/C12H13NO2S/c14-11(15)12(7-16-8-12)13-5-9-3-1-2-4-10(9)6-13/h1-4H,5-8H2,(H,14,15)
InChIKeyAIYFWKVOVMMLFH-UHFFFAOYSA-N
XLogP1.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid
CID 105491001
3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid
CID 84815517
3-piperazin-1-ylthietane-3-carboxylic acid
CID 105454677
1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid
CID 166000582
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-dihydroindene-2-carboxylic acid
CID 56862053
2-(1,4-diazepan-1-yl)-1,3-dihydroindene-2-carboxylic acid
CID 60993812
2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 54895169
5-(1,3-dihydroisoindol-2-ylmethyl)thiophene-2-carboxylic acid
CID 63378241
5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid
CID 117217117
2-(1,3-dihydroisoindol-2-yl)butanoic acid
CID 60727432
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid
CID 54461030
3-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 937745

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid?
The IUPAC name of 3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid (CID 105496523) is 3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid is O=C(O)C1(N2Cc3ccccc3C2)CSC1.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid?
The InChIKey is AIYFWKVOVMMLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c14-11(15)12(7-16-8-12)13-5-9-3-1-2-4-10(9)6-13/h1-4H,5-8H2,(H,14,15).
What are the key properties of 3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid?
3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid has a molecular weight of 235.31 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid is sourced from PubChem (CID 105496523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).