(6R)-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid

C11H9NO2S — CID 146684614

IUPAC(6R)-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid
SMILESO=C(O)[C@H]1Cc2c[nH]c3cccc(c23)S1
InChIInChI=1S/C11H9NO2S/c13-11(14)9-4-6-5-12-7-2-1-3-8(15-9)10(6)7/h1-3,5,9,12H,4H2,(H,13,14)/t9-/m1/s1
InChIKeyIBFALAJQGUDUBZ-SECBINFHSA-N
MW219.27 g/mol
LogP2.27
Rot. Bonds1

About (6R)-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid

(6R)-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid (PubChem CID 146684614) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is (6R)-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid
PubChem CID146684614
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name(6R)-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid
SMILESO=C(O)[C@H]1Cc2c[nH]c3cccc(c23)S1
InChIInChI=1S/C11H9NO2S/c13-11(14)9-4-6-5-12-7-2-1-3-8(15-9)10(6)7/h1-3,5,9,12H,4H2,(H,13,14)/t9-/m1/s1
InChIKeyIBFALAJQGUDUBZ-SECBINFHSA-N
XLogP2.27
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid?
The IUPAC name of (6R)-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid (CID 146684614) is (6R)-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid.
What is the SMILES notation for (6R)-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid?
The canonical SMILES for (6R)-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid is O=C(O)[C@H]1Cc2c[nH]c3cccc(c23)S1.
What is the InChIKey of (6R)-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid?
The InChIKey is IBFALAJQGUDUBZ-SECBINFHSA-N. The full InChI is InChI=1S/C11H9NO2S/c13-11(14)9-4-6-5-12-7-2-1-3-8(15-9)10(6)7/h1-3,5,9,12H,4H2,(H,13,14)/t9-/m1/s1.
What are the key properties of (6R)-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid?
(6R)-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid has a molecular weight of 219.27 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid is sourced from PubChem (CID 146684614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).