2,2-dimethyl-6-(4-phenylquinolin-2-yl)sulfanylhexanoic acid

C23H25NO2S — CID 10407375

IUPAC2,2-dimethyl-6-(4-phenylquinolin-2-yl)sulfanylhexanoic acid
SMILESCC(C)(CCCCSc1cc(-c2ccccc2)c2ccccc2n1)C(=O)O
InChIInChI=1S/C23H25NO2S/c1-23(2,22(25)26)14-8-9-15-27-21-16-19(17-10-4-3-5-11-17)18-12-6-7-13-20(18)24-21/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,25,26)
InChIKeyNGURDVDYNJXTOU-UHFFFAOYSA-N
MW379.53 g/mol
LogP6.28
Rot. Bonds8

About 2,2-dimethyl-6-(4-phenylquinolin-2-yl)sulfanylhexanoic acid

2,2-dimethyl-6-(4-phenylquinolin-2-yl)sulfanylhexanoic acid (PubChem CID 10407375) has the molecular formula C23H25NO2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-phenylquinolin-2-yl)sulfanylhexanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-phenylquinolin-2-yl)sulfanylhexanoic acid
PubChem CID10407375
Molecular FormulaC23H25NO2S
Molecular Weight379.53 g/mol
Exact Mass379.16
IUPAC Name2,2-dimethyl-6-(4-phenylquinolin-2-yl)sulfanylhexanoic acid
SMILESCC(C)(CCCCSc1cc(-c2ccccc2)c2ccccc2n1)C(=O)O
InChIInChI=1S/C23H25NO2S/c1-23(2,22(25)26)14-8-9-15-27-21-16-19(17-10-4-3-5-11-17)18-12-6-7-13-20(18)24-21/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,25,26)
InChIKeyNGURDVDYNJXTOU-UHFFFAOYSA-N
XLogP6.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(4-phenylquinolin-2-yl)sulfanylhexanoic acid?
The IUPAC name of 2,2-dimethyl-6-(4-phenylquinolin-2-yl)sulfanylhexanoic acid (CID 10407375) is 2,2-dimethyl-6-(4-phenylquinolin-2-yl)sulfanylhexanoic acid.
What is the SMILES notation for 2,2-dimethyl-6-(4-phenylquinolin-2-yl)sulfanylhexanoic acid?
The canonical SMILES for 2,2-dimethyl-6-(4-phenylquinolin-2-yl)sulfanylhexanoic acid is CC(C)(CCCCSc1cc(-c2ccccc2)c2ccccc2n1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-6-(4-phenylquinolin-2-yl)sulfanylhexanoic acid?
The InChIKey is NGURDVDYNJXTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S/c1-23(2,22(25)26)14-8-9-15-27-21-16-19(17-10-4-3-5-11-17)18-12-6-7-13-20(18)24-21/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,25,26).
What are the key properties of 2,2-dimethyl-6-(4-phenylquinolin-2-yl)sulfanylhexanoic acid?
2,2-dimethyl-6-(4-phenylquinolin-2-yl)sulfanylhexanoic acid has a molecular weight of 379.53 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(4-phenylquinolin-2-yl)sulfanylhexanoic acid is sourced from PubChem (CID 10407375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).