ethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione

C23H27NO2S — CID 145263299

IUPACethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione
SMILESC=CO.CCC(C)(C)Oc1ccc(-c2cc3ccccc3n(C)c2=S)cc1
InChIInChI=1S/C21H23NOS.C2H4O/c1-5-21(2,3)23-17-12-10-15(11-13-17)18-14-16-8-6-7-9-19(16)22(4)20(18)24;1-2-3/h6-14H,5H2,1-4H3;2-3H,1H2
InChIKeyBSAUUHRJYLUGJX-UHFFFAOYSA-N
MW381.54 g/mol
LogP6.83
Rot. Bonds4

About ethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione

ethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione (PubChem CID 145263299) has the molecular formula C23H27NO2S and a molecular weight of 381.54 g/mol. Its IUPAC name is ethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione.

Molecular Properties

Compound Nameethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione
PubChem CID145263299
Molecular FormulaC23H27NO2S
Molecular Weight381.54 g/mol
Exact Mass381.18
IUPAC Nameethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione
SMILESC=CO.CCC(C)(C)Oc1ccc(-c2cc3ccccc3n(C)c2=S)cc1
InChIInChI=1S/C21H23NOS.C2H4O/c1-5-21(2,3)23-17-12-10-15(11-13-17)18-14-16-8-6-7-9-19(16)22(4)20(18)24;1-2-3/h6-14H,5H2,1-4H3;2-3H,1H2
InChIKeyBSAUUHRJYLUGJX-UHFFFAOYSA-N
XLogP6.83
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione
CID 126640641
3-[2,6-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-1-methylquinolin-2-one
CID 126607829
2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one
CID 145263302
2-methylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one
CID 145263290
1-methyl-3-[4-(2-oxobut-3-enoxy)phenyl]quinolin-2-one
CID 145263310
1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one
CID 134597004
1-methyl-4-(2-methylbutan-2-yloxy)benzene
CID 572689
1-ethenyl-4-(2-methylbutan-2-yloxy)benzene;2-ethenylphenol
CID 22316178
3-(2,2-dimethylpropyl)-1-methylquinolin-2-one
CID 59736944
1-(2-methylbutan-2-yloxy)-4-[(2-methylpropan-2-yl)oxy]benzene
CID 167138182
[4-(1-methylindol-2-yl)phenoxy]methyl prop-2-enoate
CID 153303390
1-(2-methylbutan-2-yloxy)-4-prop-1-en-2-ylbenzene
CID 22336719

Frequently Asked Questions

What is the IUPAC name of ethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione?
The IUPAC name of ethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione (CID 145263299) is ethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione.
What is the SMILES notation for ethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione?
The canonical SMILES for ethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione is C=CO.CCC(C)(C)Oc1ccc(-c2cc3ccccc3n(C)c2=S)cc1.
What is the InChIKey of ethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione?
The InChIKey is BSAUUHRJYLUGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NOS.C2H4O/c1-5-21(2,3)23-17-12-10-15(11-13-17)18-14-16-8-6-7-9-19(16)22(4)20(18)24;1-2-3/h6-14H,5H2,1-4H3;2-3H,1H2.
What are the key properties of ethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione?
ethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione has a molecular weight of 381.54 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione is sourced from PubChem (CID 145263299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).