4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol

C24H27NO2S — CID 142200793

IUPAC4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol
SMILESCc1cc(NSCc2ccccc2)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C24H27NO2S/c1-16(2)22-14-21(10-11-23(22)26)27-24-17(3)12-20(13-18(24)4)25-28-15-19-8-6-5-7-9-19/h5-14,16,25-26H,15H2,1-4H3
InChIKeyNFHMNNCZPKPVSL-UHFFFAOYSA-N
MW393.55 g/mol
LogP7.19
Rot. Bonds7

About 4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol

4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol (PubChem CID 142200793) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is 4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol
PubChem CID142200793
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Name4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol
SMILESCc1cc(NSCc2ccccc2)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C24H27NO2S/c1-16(2)22-14-21(10-11-23(22)26)27-24-17(3)12-20(13-18(24)4)25-28-15-19-8-6-5-7-9-19/h5-14,16,25-26H,15H2,1-4H3
InChIKeyNFHMNNCZPKPVSL-UHFFFAOYSA-N
XLogP7.19
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737
4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenol
CID 25150421
3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,1-diphenylurea
CID 142200728
N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-3-phenoxybenzamide
CID 142200753
formaldehyde;N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide;methanol
CID 143340424
2-acetamido-N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide
CID 142200859
1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea
CID 10112746
ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid
CID 143340233
1-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-3-(4-methoxyphenyl)urea
CID 142200724
N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]prop-2-ene-1-sulfinamide
CID 142200717
(4-methoxyphenyl) N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]carbamate
CID 142200774
N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]morpholine-4-carboxamide
CID 142200788

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol?
The IUPAC name of 4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol (CID 142200793) is 4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol.
What is the SMILES notation for 4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol?
The canonical SMILES for 4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol is Cc1cc(NSCc2ccccc2)cc(C)c1Oc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol?
The InChIKey is NFHMNNCZPKPVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-16(2)22-14-21(10-11-23(22)26)27-24-17(3)12-20(13-18(24)4)25-28-15-19-8-6-5-7-9-19/h5-14,16,25-26H,15H2,1-4H3.
What are the key properties of 4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol?
4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol has a molecular weight of 393.55 g/mol, XLogP of 7.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol is sourced from PubChem (CID 142200793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).