(5S,6R)-5-methyl-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid

C12H11NO2S — CID 3037261

IUPAC(5S,6R)-5-methyl-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid
SMILESC[C@H]1c2c[nH]c3cccc(c23)S[C@H]1C(=O)O
InChIInChI=1S/C12H11NO2S/c1-6-7-5-13-8-3-2-4-9(10(7)8)16-11(6)12(14)15/h2-6,11,13H,1H3,(H,14,15)/t6-,11+/m0/s1
InChIKeyDKHFLDXCKWDVMF-UPONEAKYSA-N
MW233.29 g/mol
LogP2.83
Rot. Bonds1

About (5S,6R)-5-methyl-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid

(5S,6R)-5-methyl-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid (PubChem CID 3037261) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is (5S,6R)-5-methyl-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid.

Molecular Properties

Compound Name(5S,6R)-5-methyl-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid
PubChem CID3037261
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name(5S,6R)-5-methyl-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid
SMILESC[C@H]1c2c[nH]c3cccc(c23)S[C@H]1C(=O)O
InChIInChI=1S/C12H11NO2S/c1-6-7-5-13-8-3-2-4-9(10(7)8)16-11(6)12(14)15/h2-6,11,13H,1H3,(H,14,15)/t6-,11+/m0/s1
InChIKeyDKHFLDXCKWDVMF-UPONEAKYSA-N
XLogP2.83
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 51777087

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-methyl-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid?
The IUPAC name of (5S,6R)-5-methyl-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid (CID 3037261) is (5S,6R)-5-methyl-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 (5S,6R)-5-methyl-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid?
The canonical SMILES for (5S,6R)-5-methyl-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid is C[C@H]1c2c[nH]c3cccc(c23)S[C@H]1C(=O)O.
What is the InChIKey of (5S,6R)-5-methyl-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid?
The InChIKey is DKHFLDXCKWDVMF-UPONEAKYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-6-7-5-13-8-3-2-4-9(10(7)8)16-11(6)12(14)15/h2-6,11,13H,1H3,(H,14,15)/t6-,11+/m0/s1.
What are the key properties of (5S,6R)-5-methyl-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid?
(5S,6R)-5-methyl-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-methyl-7-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid is sourced from PubChem (CID 3037261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).