2-propan-2-yl-8-propan-2-ylsulfanylisoquinolin-2-ium-5,6-diol

C15H20NO2S+ — CID 140639227

IUPAC2-propan-2-yl-8-propan-2-ylsulfanylisoquinolin-2-ium-5,6-diol
SMILESCC(C)Sc1cc(O)c(O)c2cc[n+](C(C)C)cc12
InChIInChI=1S/C15H19NO2S/c1-9(2)16-6-5-11-12(8-16)14(19-10(3)4)7-13(17)15(11)18/h5-10,18H,1-4H3/p+1
InChIKeyFPCCHYYGGWOIRF-UHFFFAOYSA-O
MW278.40 g/mol
LogP3.62
Rot. Bonds3

About 2-propan-2-yl-8-propan-2-ylsulfanylisoquinolin-2-ium-5,6-diol

2-propan-2-yl-8-propan-2-ylsulfanylisoquinolin-2-ium-5,6-diol (PubChem CID 140639227) has the molecular formula C15H20NO2S+ and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-propan-2-yl-8-propan-2-ylsulfanylisoquinolin-2-ium-5,6-diol.

Molecular Properties

Compound Name2-propan-2-yl-8-propan-2-ylsulfanylisoquinolin-2-ium-5,6-diol
PubChem CID140639227
Molecular FormulaC15H20NO2S+
Molecular Weight278.40 g/mol
Exact Mass278.12
IUPAC Name2-propan-2-yl-8-propan-2-ylsulfanylisoquinolin-2-ium-5,6-diol
SMILESCC(C)Sc1cc(O)c(O)c2cc[n+](C(C)C)cc12
InChIInChI=1S/C15H19NO2S/c1-9(2)16-6-5-11-12(8-16)14(19-10(3)4)7-13(17)15(11)18/h5-10,18H,1-4H3/p+1
InChIKeyFPCCHYYGGWOIRF-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-7,8-diol
CID 140639245
1-propan-2-ylpyridin-1-ium-3,4-diol
CID 58374051
1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium-6,7-diol
CID 140639226
1,3,6,8-tetrakis(propan-2-ylsulfanyl)pyrene
CID 14534316
2-propan-2-ylsulfanylbenzene-1,4-diol
CID 86025548
(1R)-1-(2-propan-2-ylsulfanylphenyl)ethanol
CID 78951470
1-propan-2-ylquinolin-1-ium-3,4-diol
CID 140636937
2,3-di(propan-2-yl)isoquinolin-2-ium-5,6-diol
CID 118460306
4-methyl-5-methylsulfanylbenzene-1,2,3-triol
CID 88715495
2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one
CID 162169030
1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium
CID 90141876
2,4-di(propan-2-yl)isoquinolin-2-ium-5,6-diol
CID 118460308

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-8-propan-2-ylsulfanylisoquinolin-2-ium-5,6-diol?
The IUPAC name of 2-propan-2-yl-8-propan-2-ylsulfanylisoquinolin-2-ium-5,6-diol (CID 140639227) is 2-propan-2-yl-8-propan-2-ylsulfanylisoquinolin-2-ium-5,6-diol.
What is the SMILES notation for 2-propan-2-yl-8-propan-2-ylsulfanylisoquinolin-2-ium-5,6-diol?
The canonical SMILES for 2-propan-2-yl-8-propan-2-ylsulfanylisoquinolin-2-ium-5,6-diol is CC(C)Sc1cc(O)c(O)c2cc[n+](C(C)C)cc12.
What is the InChIKey of 2-propan-2-yl-8-propan-2-ylsulfanylisoquinolin-2-ium-5,6-diol?
The InChIKey is FPCCHYYGGWOIRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19NO2S/c1-9(2)16-6-5-11-12(8-16)14(19-10(3)4)7-13(17)15(11)18/h5-10,18H,1-4H3/p+1.
What are the key properties of 2-propan-2-yl-8-propan-2-ylsulfanylisoquinolin-2-ium-5,6-diol?
2-propan-2-yl-8-propan-2-ylsulfanylisoquinolin-2-ium-5,6-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 2-propan-2-yl-8-propan-2-ylsulfanylisoquinolin-2-ium-5,6-diol is sourced from PubChem (CID 140639227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).