2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide

C20H25NO2S — CID 60518633

IUPAC2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccccc1O)C(=O)CSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H25NO2S/c1-20(2,3)16-9-11-17(12-10-16)24-14-19(23)21(4)13-15-7-5-6-8-18(15)22/h5-12,22H,13-14H2,1-4H3
InChIKeyJUACDEFEFZOEJE-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.44
Rot. Bonds5

About 2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide

2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide (PubChem CID 60518633) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
PubChem CID60518633
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccccc1O)C(=O)CSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H25NO2S/c1-20(2,3)16-9-11-17(12-10-16)24-14-19(23)21(4)13-15-7-5-6-8-18(15)22/h5-12,22H,13-14H2,1-4H3
InChIKeyJUACDEFEFZOEJE-UHFFFAOYSA-N
XLogP4.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 51099203
2-(4-tert-butylphenyl)sulfanyl-N,N-diphenylacetamide
CID 5145476
N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46234490
N-[(2-methoxyphenyl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 43909023
N-[(2-chlorophenyl)methyl]-N-methyl-2-naphthalen-2-ylsulfanylacetamide
CID 7535734
2-chloro-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 60809822
N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-naphthalen-2-ylsulfanylacetamide
CID 7965506
N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-pyridin-4-ylsulfanylacetamide
CID 122144252
2-(2-aminophenyl)-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 61115894
2-(4-tert-butylphenyl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 4001346
N-[(2-chlorophenyl)methyl]-2-(2-chlorophenyl)sulfanyl-N-methylacetamide
CID 112790303
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 60519637

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide (CID 60518633) is 2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide is CN(Cc1ccccc1O)C(=O)CSc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide?
The InChIKey is JUACDEFEFZOEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-20(2,3)16-9-11-17(12-10-16)24-14-19(23)21(4)13-15-7-5-6-8-18(15)22/h5-12,22H,13-14H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide?
2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide has a molecular weight of 343.49 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 60518633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).