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

C14H17NO2S — CID 65260873

IUPAC2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C2CCSC2)Cc2ccccc21
InChIInChI=1S/C14H17NO2S/c16-14(17)13-8-15(11-5-6-18-9-11)7-10-3-1-2-4-12(10)13/h1-4,11,13H,5-9H2,(H,16,17)
InChIKeySZIKFBWPPRHSTI-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.18
Rot. Bonds2

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

2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65260873) 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-4-carboxylic acid.

Molecular Properties

Compound Name2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65260873
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C2CCSC2)Cc2ccccc21
InChIInChI=1S/C14H17NO2S/c16-14(17)13-8-15(11-5-6-18-9-11)7-10-3-1-2-4-12(10)13/h1-4,11,13H,5-9H2,(H,16,17)
InChIKeySZIKFBWPPRHSTI-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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-4-carboxylic acid?
The IUPAC name of 2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65260873) is 2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is O=C(O)C1CN(C2CCSC2)Cc2ccccc21.
What is the InChIKey of 2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is SZIKFBWPPRHSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c16-14(17)13-8-15(11-5-6-18-9-11)7-10-3-1-2-4-12(10)13/h1-4,11,13H,5-9H2,(H,16,17).
What are the key properties of 2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 263.36 g/mol, XLogP of 2.18, 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-4-carboxylic acid is sourced from PubChem (CID 65260873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).