2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetic acid

C14H15NO2S — CID 860350

IUPAC2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetic acid
SMILESCc1cc2cc(C)c(SCC(=O)O)nc2cc1C
InChIInChI=1S/C14H15NO2S/c1-8-4-11-5-10(3)14(18-7-13(16)17)15-12(11)6-9(8)2/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyYMBCXERRVFJOHI-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.34
Rot. Bonds3

About 2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetic acid

2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetic acid (PubChem CID 860350) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetic acid
PubChem CID860350
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetic acid
SMILESCc1cc2cc(C)c(SCC(=O)O)nc2cc1C
InChIInChI=1S/C14H15NO2S/c1-8-4-11-5-10(3)14(18-7-13(16)17)15-12(11)6-9(8)2/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyYMBCXERRVFJOHI-UHFFFAOYSA-N
XLogP3.34
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetic acid (CID 860350) is 2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetic acid is Cc1cc2cc(C)c(SCC(=O)O)nc2cc1C.
What is the InChIKey of 2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetic acid?
The InChIKey is YMBCXERRVFJOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-8-4-11-5-10(3)14(18-7-13(16)17)15-12(11)6-9(8)2/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetic acid?
2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetic acid has a molecular weight of 261.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 860350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).