[4-(4-tert-butylphenoxy)phenyl]-imino-methyl-oxo-λ6-sulfane

C17H21NO2S — CID 176760379

IUPAC[4-(4-tert-butylphenoxy)phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C17H21NO2S/c1-17(2,3)13-5-7-14(8-6-13)20-15-9-11-16(12-10-15)21(4,18)19/h5-12,18H,1-4H3
InChIKeyUIBSVTPCSXQVSJ-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.81
Rot. Bonds3

About [4-(4-tert-butylphenoxy)phenyl]-imino-methyl-oxo-λ6-sulfane

[4-(4-tert-butylphenoxy)phenyl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 176760379) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is [4-(4-tert-butylphenoxy)phenyl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[4-(4-tert-butylphenoxy)phenyl]-imino-methyl-oxo-λ6-sulfane
PubChem CID176760379
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name[4-(4-tert-butylphenoxy)phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C17H21NO2S/c1-17(2,3)13-5-7-14(8-6-13)20-15-9-11-16(12-10-15)21(4,18)19/h5-12,18H,1-4H3
InChIKeyUIBSVTPCSXQVSJ-UHFFFAOYSA-N
XLogP4.81
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-4-(4-methylsulfonylphenoxy)benzene
CID 153290833
[4-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]phenyl]oxidanium
CID 143174606
4-[4-(4-tert-butylphenoxy)phenoxy]phenol
CID 143727417
4-[2-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 134487494
1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene
CID 155477330
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299
methylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium
CID 57183469
imino-methyl-(4-methylphenyl)-oxo-λ6-sulfane
CID 25041566
bis[4-(4-tert-butylphenoxy)phenyl]diazene
CID 86182593
4-[2-[4-[4-(4-chlorophenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 176913788
9-(4-tert-butylphenyl)-9-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]fluorene
CID 152900210

Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylphenoxy)phenyl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [4-(4-tert-butylphenoxy)phenyl]-imino-methyl-oxo-λ6-sulfane (CID 176760379) is [4-(4-tert-butylphenoxy)phenyl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [4-(4-tert-butylphenoxy)phenyl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [4-(4-tert-butylphenoxy)phenyl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-(4-tert-butylphenoxy)phenyl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is UIBSVTPCSXQVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-17(2,3)13-5-7-14(8-6-13)20-15-9-11-16(12-10-15)21(4,18)19/h5-12,18H,1-4H3.
What are the key properties of [4-(4-tert-butylphenoxy)phenyl]-imino-methyl-oxo-λ6-sulfane?
[4-(4-tert-butylphenoxy)phenyl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 303.43 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylphenoxy)phenyl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 176760379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).