1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-7,8-diol

C15H20NO2S+ — CID 140639245

IUPAC1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-7,8-diol
SMILESCC(C)Sc1cc(O)c(O)c2c1ccc[n+]2C(C)C
InChIInChI=1S/C15H19NO2S/c1-9(2)16-7-5-6-11-13(19-10(3)4)8-12(17)15(18)14(11)16/h5-10,18H,1-4H3/p+1
InChIKeyZBIKTXHKOUBXLF-UHFFFAOYSA-O
MW278.40 g/mol
LogP3.62
Rot. Bonds3

About 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-7,8-diol

1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-7,8-diol (PubChem CID 140639245) has the molecular formula C15H20NO2S+ and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-7,8-diol.

Molecular Properties

Compound Name1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-7,8-diol
PubChem CID140639245
Molecular FormulaC15H20NO2S+
Molecular Weight278.40 g/mol
Exact Mass278.12
IUPAC Name1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-7,8-diol
SMILESCC(C)Sc1cc(O)c(O)c2c1ccc[n+]2C(C)C
InChIInChI=1S/C15H19NO2S/c1-9(2)16-7-5-6-11-13(19-10(3)4)8-12(17)15(18)14(11)16/h5-10,18H,1-4H3/p+1
InChIKeyZBIKTXHKOUBXLF-UHFFFAOYSA-O
XLogP3.62
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-6,7-diol
CID 140639226
2-propan-2-yl-8-propan-2-ylsulfanylisoquinolin-2-ium-5,6-diol
CID 140639227
1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium
CID 90141876
1,4-di(propan-2-yl)quinolin-1-ium-7,8-diol
CID 131972493
6-ethyl-1-propan-2-ylquinolin-1-ium-7,8-diol
CID 131977064
1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene
CID 14534316
1-propan-2-ylquinolin-1-ium-3,4-diol
CID 140636937
2-propan-2-ylsulfanylbenzene-1,4-diol
CID 86025548
(1R)-1-(2-propan-2-ylsulfanylphenyl)ethanol
CID 78951470
(1R)-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 78951403
1,2,3,4,5-pentakis(propan-2-ylsulfanyl)benzene
CID 12601758
2-methylpropane;naphthalene-1,4-diol
CID 144756444

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-7,8-diol?
The IUPAC name of 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-7,8-diol (CID 140639245) is 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-7,8-diol.
What is the SMILES notation for 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-7,8-diol?
The canonical SMILES for 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-7,8-diol is CC(C)Sc1cc(O)c(O)c2c1ccc[n+]2C(C)C.
What is the InChIKey of 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-7,8-diol?
The InChIKey is ZBIKTXHKOUBXLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19NO2S/c1-9(2)16-7-5-6-11-13(19-10(3)4)8-12(17)15(18)14(11)16/h5-10,18H,1-4H3/p+1.
What are the key properties of 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-7,8-diol?
1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-7,8-diol has a molecular weight of 278.40 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-7,8-diol is sourced from PubChem (CID 140639245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).