2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C14H17NO2S — CID 65061683

IUPAC2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C1CCSC1
InChIInChI=1S/C14H17NO2S/c16-14(17)13-7-10-3-1-2-4-11(10)8-15(13)12-5-6-18-9-12/h1-4,12-13H,5-9H2,(H,16,17)
InChIKeyWVFGSLFLBMDMNO-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.00
Rot. Bonds2

About 2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 65061683) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID65061683
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C1CCSC1
InChIInChI=1S/C14H17NO2S/c16-14(17)13-7-10-3-1-2-4-11(10)8-15(13)12-5-6-18-9-12/h1-4,12-13H,5-9H2,(H,16,17)
InChIKeyWVFGSLFLBMDMNO-UHFFFAOYSA-N
XLogP2.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 65061683) is 2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C1CCSC1.
What is the InChIKey of 2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is WVFGSLFLBMDMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c16-14(17)13-7-10-3-1-2-4-11(10)8-15(13)12-5-6-18-9-12/h1-4,12-13H,5-9H2,(H,16,17).
What are the key properties of 2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 263.36 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 65061683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).