N-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine

C16H25NO2S — CID 88668793

IUPACN-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine
SMILESCCC=NOCC(C)Oc1ccc(SC(C)CC)cc1
InChIInChI=1S/C16H25NO2S/c1-5-11-17-18-12-13(3)19-15-7-9-16(10-8-15)20-14(4)6-2/h7-11,13-14H,5-6,12H2,1-4H3
InChIKeyAQWZLSGYKLYYLQ-UHFFFAOYSA-N
MW295.45 g/mol
LogP4.76
Rot. Bonds9

About N-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine

N-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine (PubChem CID 88668793) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine.

Molecular Properties

Compound NameN-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine
PubChem CID88668793
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine
SMILESCCC=NOCC(C)Oc1ccc(SC(C)CC)cc1
InChIInChI=1S/C16H25NO2S/c1-5-11-17-18-12-13(3)19-15-7-9-16(10-8-15)20-14(4)6-2/h7-11,13-14H,5-6,12H2,1-4H3
InChIKeyAQWZLSGYKLYYLQ-UHFFFAOYSA-N
XLogP4.76
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-butan-2-ylsulfanylphenoxy)propan-1-amine
CID 19816569
1-(4-butan-2-ylsulfanylphenoxy)ethanol
CID 70445939
N-[4-(4-butan-2-yloxyphenoxy)butan-2-yloxy]propan-1-imine
CID 54333436
1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene
CID 57065290
1-butan-2-ylsulfanyl-4-isocyanatobenzene
CID 20591456
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
4-butan-2-yloxyaniline
CID 13097722
3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid
CID 54405286
2-(4-butan-2-ylsulfanylphenyl)sulfanylethanol
CID 15662558
(1R)-1-(4-butan-2-yloxyphenyl)propan-1-amine
CID 78937309
4-[(2R)-1-butoxypropan-2-yl]oxyphenol
CID 14418920
1-butan-2-yloxy-4-chlorobenzene
CID 14121698

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine?
The IUPAC name of N-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine (CID 88668793) is N-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine.
What is the SMILES notation for N-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine?
The canonical SMILES for N-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine is CCC=NOCC(C)Oc1ccc(SC(C)CC)cc1.
What is the InChIKey of N-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine?
The InChIKey is AQWZLSGYKLYYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-5-11-17-18-12-13(3)19-15-7-9-16(10-8-15)20-14(4)6-2/h7-11,13-14H,5-6,12H2,1-4H3.
What are the key properties of N-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine?
N-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine has a molecular weight of 295.45 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine is sourced from PubChem (CID 88668793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).