N-tert-butylsulfanyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-imine

C17H27NO2S — CID 174083682

IUPACN-tert-butylsulfanyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-imine
SMILESCOc1ccc(COCC(C)(C)C=NSC(C)(C)C)cc1
InChIInChI=1S/C17H27NO2S/c1-16(2,3)21-18-12-17(4,5)13-20-11-14-7-9-15(19-6)10-8-14/h7-10,12H,11,13H2,1-6H3
InChIKeyZKQAFOALCDSXDK-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.76
Rot. Bonds7

About N-tert-butylsulfanyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-imine

N-tert-butylsulfanyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-imine (PubChem CID 174083682) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-tert-butylsulfanyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-imine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-imine
PubChem CID174083682
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC NameN-tert-butylsulfanyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-imine
SMILESCOc1ccc(COCC(C)(C)C=NSC(C)(C)C)cc1
InChIInChI=1S/C17H27NO2S/c1-16(2,3)21-18-12-17(4,5)13-20-11-14-7-9-15(19-6)10-8-14/h7-10,12H,11,13H2,1-6H3
InChIKeyZKQAFOALCDSXDK-UHFFFAOYSA-N
XLogP4.76
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methanidyl-2-methylpropoxy)methyl]-4-methoxybenzene;zinc;hydrobromide
CID 175502067
2-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxymethyl]propane-1,3-diol
CID 15417178
N-tert-butyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-amine
CID 79628757
1-methoxy-4-[[(E)-4-[(4-methoxyphenyl)methoxy]but-2-enoxy]methyl]benzene
CID 14814212
1-[(4-chlorophenyl)methoxy]-2-(4-methoxyphenyl)-N,N-dimethylpropan-2-amine
CID 12926478
3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropane-1-sulfonamide
CID 64999486
1-methoxy-4-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 11206354
1-(ethylsulfanylmethoxymethyl)-4-methoxybenzene
CID 101098323
1-methoxy-4-(2-methylsulfanyloxyethoxymethyl)benzene
CID 143732018
1-methoxy-4-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 102074732
1-[[(Z)-3-iodoprop-2-enoxy]methyl]-4-methoxybenzene
CID 57408009
ethyl 5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3-oxopentanoate
CID 11034192

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-imine?
The IUPAC name of N-tert-butylsulfanyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-imine (CID 174083682) is N-tert-butylsulfanyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-imine.
What is the SMILES notation for N-tert-butylsulfanyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-imine?
The canonical SMILES for N-tert-butylsulfanyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-imine is COc1ccc(COCC(C)(C)C=NSC(C)(C)C)cc1.
What is the InChIKey of N-tert-butylsulfanyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-imine?
The InChIKey is ZKQAFOALCDSXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-16(2,3)21-18-12-17(4,5)13-20-11-14-7-9-15(19-6)10-8-14/h7-10,12H,11,13H2,1-6H3.
What are the key properties of N-tert-butylsulfanyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-imine?
N-tert-butylsulfanyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-imine has a molecular weight of 309.48 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-imine is sourced from PubChem (CID 174083682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).