2-(4,6-dimethylquinazolin-2-yl)sulfanylacetic acid

C12H12N2O2S — CID 752288

IUPAC2-(4,6-dimethylquinazolin-2-yl)sulfanylacetic acid
SMILESCc1ccc2nc(SCC(=O)O)nc(C)c2c1
InChIInChI=1S/C12H12N2O2S/c1-7-3-4-10-9(5-7)8(2)13-12(14-10)17-6-11(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyCBLHSUJSNHNHDU-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.42
Rot. Bonds3

About 2-(4,6-dimethylquinazolin-2-yl)sulfanylacetic acid

2-(4,6-dimethylquinazolin-2-yl)sulfanylacetic acid (PubChem CID 752288) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-(4,6-dimethylquinazolin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4,6-dimethylquinazolin-2-yl)sulfanylacetic acid
PubChem CID752288
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-(4,6-dimethylquinazolin-2-yl)sulfanylacetic acid
SMILESCc1ccc2nc(SCC(=O)O)nc(C)c2c1
InChIInChI=1S/C12H12N2O2S/c1-7-3-4-10-9(5-7)8(2)13-12(14-10)17-6-11(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyCBLHSUJSNHNHDU-UHFFFAOYSA-N
XLogP2.42
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylquinazolin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(4,6-dimethylquinazolin-2-yl)sulfanylacetic acid (CID 752288) is 2-(4,6-dimethylquinazolin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(4,6-dimethylquinazolin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(4,6-dimethylquinazolin-2-yl)sulfanylacetic acid is Cc1ccc2nc(SCC(=O)O)nc(C)c2c1.
What is the InChIKey of 2-(4,6-dimethylquinazolin-2-yl)sulfanylacetic acid?
The InChIKey is CBLHSUJSNHNHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-3-4-10-9(5-7)8(2)13-12(14-10)17-6-11(15)16/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(4,6-dimethylquinazolin-2-yl)sulfanylacetic acid?
2-(4,6-dimethylquinazolin-2-yl)sulfanylacetic acid has a molecular weight of 248.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylquinazolin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 752288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).