2-(8-methyl-7-thia-9-azabicyclo[4.3.1]deca-2,4,8-trien-3-yl)acetic acid

C11H13NO2S — CID 129171626

IUPAC2-(8-methyl-7-thia-9-azabicyclo[4.3.1]deca-2,4,8-trien-3-yl)acetic acid
SMILESCC1=NC2C=C(CC(=O)O)C=CC(C2)S1
InChIInChI=1S/C11H13NO2S/c1-7-12-9-4-8(5-11(13)14)2-3-10(6-9)15-7/h2-4,9-10H,5-6H2,1H3,(H,13,14)
InChIKeyUOZRVPRLYGBNAN-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.25
Rot. Bonds2

About 2-(8-methyl-7-thia-9-azabicyclo[4.3.1]deca-2,4,8-trien-3-yl)acetic acid

2-(8-methyl-7-thia-9-azabicyclo[4.3.1]deca-2,4,8-trien-3-yl)acetic acid (PubChem CID 129171626) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-(8-methyl-7-thia-9-azabicyclo[4.3.1]deca-2,4,8-trien-3-yl)acetic acid.

Molecular Properties

Compound Name2-(8-methyl-7-thia-9-azabicyclo[4.3.1]deca-2,4,8-trien-3-yl)acetic acid
PubChem CID129171626
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name2-(8-methyl-7-thia-9-azabicyclo[4.3.1]deca-2,4,8-trien-3-yl)acetic acid
SMILESCC1=NC2C=C(CC(=O)O)C=CC(C2)S1
InChIInChI=1S/C11H13NO2S/c1-7-12-9-4-8(5-11(13)14)2-3-10(6-9)15-7/h2-4,9-10H,5-6H2,1H3,(H,13,14)
InChIKeyUOZRVPRLYGBNAN-UHFFFAOYSA-N
XLogP2.25
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-7-thia-9-azabicyclo[4.3.1]deca-2,4,8-trien-3-yl)acetic acid?
The IUPAC name of 2-(8-methyl-7-thia-9-azabicyclo[4.3.1]deca-2,4,8-trien-3-yl)acetic acid (CID 129171626) is 2-(8-methyl-7-thia-9-azabicyclo[4.3.1]deca-2,4,8-trien-3-yl)acetic acid.
What is the SMILES notation for 2-(8-methyl-7-thia-9-azabicyclo[4.3.1]deca-2,4,8-trien-3-yl)acetic acid?
The canonical SMILES for 2-(8-methyl-7-thia-9-azabicyclo[4.3.1]deca-2,4,8-trien-3-yl)acetic acid is CC1=NC2C=C(CC(=O)O)C=CC(C2)S1.
What is the InChIKey of 2-(8-methyl-7-thia-9-azabicyclo[4.3.1]deca-2,4,8-trien-3-yl)acetic acid?
The InChIKey is UOZRVPRLYGBNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-7-12-9-4-8(5-11(13)14)2-3-10(6-9)15-7/h2-4,9-10H,5-6H2,1H3,(H,13,14).
What are the key properties of 2-(8-methyl-7-thia-9-azabicyclo[4.3.1]deca-2,4,8-trien-3-yl)acetic acid?
2-(8-methyl-7-thia-9-azabicyclo[4.3.1]deca-2,4,8-trien-3-yl)acetic acid has a molecular weight of 223.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-7-thia-9-azabicyclo[4.3.1]deca-2,4,8-trien-3-yl)acetic acid is sourced from PubChem (CID 129171626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).