7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C12H21NO2S — CID 103090473

IUPAC7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCSCCCCN1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C12H21NO2S/c1-16-7-3-2-6-13-9-4-5-11(13)10(8-9)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyNLRCHIBSQXQWGE-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.07
Rot. Bonds6

About 7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 103090473) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID103090473
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCSCCCCN1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C12H21NO2S/c1-16-7-3-2-6-13-9-4-5-11(13)10(8-9)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyNLRCHIBSQXQWGE-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 103090473) is 7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CSCCCCN1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NLRCHIBSQXQWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-16-7-3-2-6-13-9-4-5-11(13)10(8-9)12(14)15/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of 7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 243.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfanylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 103090473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).