N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]prop-2-ene-1-sulfinamide

C20H25NO3S — CID 142200717

IUPACN-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]prop-2-ene-1-sulfinamide
SMILESC=CCS(=O)Nc1cc(C)c(Oc2ccc(O)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C20H25NO3S/c1-6-9-25(23)21-16-10-14(4)20(15(5)11-16)24-17-7-8-19(22)18(12-17)13(2)3/h6-8,10-13,21-22H,1,9H2,2-5H3
InChIKeyWIJAHQZRDOHQOR-UHFFFAOYSA-N
MW359.49 g/mol
LogP5.19
Rot. Bonds7

About N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]prop-2-ene-1-sulfinamide

N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]prop-2-ene-1-sulfinamide (PubChem CID 142200717) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]prop-2-ene-1-sulfinamide.

Molecular Properties

Compound NameN-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]prop-2-ene-1-sulfinamide
PubChem CID142200717
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC NameN-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]prop-2-ene-1-sulfinamide
SMILESC=CCS(=O)Nc1cc(C)c(Oc2ccc(O)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C20H25NO3S/c1-6-9-25(23)21-16-10-14(4)20(15(5)11-16)24-17-7-8-19(22)18(12-17)13(2)3/h6-8,10-13,21-22H,1,9H2,2-5H3
InChIKeyWIJAHQZRDOHQOR-UHFFFAOYSA-N
XLogP5.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.49
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenol
CID 25150421
1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea
CID 10112746
4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737
1-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-3-(4-methoxyphenyl)urea
CID 142200724
4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol
CID 142200793
(4-methoxyphenyl) N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]carbamate
CID 142200774
ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid
CID 143340233
[difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid
CID 129060864
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]morpholine-4-carboxamide
CID 142200788

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]prop-2-ene-1-sulfinamide?
The IUPAC name of N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]prop-2-ene-1-sulfinamide (CID 142200717) is N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]prop-2-ene-1-sulfinamide.
What is the SMILES notation for N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]prop-2-ene-1-sulfinamide?
The canonical SMILES for N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]prop-2-ene-1-sulfinamide is C=CCS(=O)Nc1cc(C)c(Oc2ccc(O)c(C(C)C)c2)c(C)c1.
What is the InChIKey of N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]prop-2-ene-1-sulfinamide?
The InChIKey is WIJAHQZRDOHQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-6-9-25(23)21-16-10-14(4)20(15(5)11-16)24-17-7-8-19(22)18(12-17)13(2)3/h6-8,10-13,21-22H,1,9H2,2-5H3.
What are the key properties of N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]prop-2-ene-1-sulfinamide?
N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]prop-2-ene-1-sulfinamide has a molecular weight of 359.49 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]prop-2-ene-1-sulfinamide is sourced from PubChem (CID 142200717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).