ethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide

C29H41NO3S — CID 144504775

IUPACethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide
SMILESCC.CC.CC.Cc1cc(Oc2c(C)cc(CC(=O)NSc3ccccc3)cc2C)ccc1O
InChIInChI=1S/C23H23NO3S.3C2H6/c1-15-13-19(9-10-21(15)25)27-23-16(2)11-18(12-17(23)3)14-22(26)24-28-20-7-5-4-6-8-20;3*1-2/h4-13,25H,14H2,1-3H3,(H,24,26);3*1-2H3
InChIKeyCFPRSSBSXZNGQN-UHFFFAOYSA-N
MW483.72 g/mol
LogP8.55
Rot. Bonds6

About ethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide

ethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide (PubChem CID 144504775) has the molecular formula C29H41NO3S and a molecular weight of 483.72 g/mol. Its IUPAC name is ethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide.

Molecular Properties

Compound Nameethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide
PubChem CID144504775
Molecular FormulaC29H41NO3S
Molecular Weight483.72 g/mol
Exact Mass483.28
IUPAC Nameethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide
SMILESCC.CC.CC.Cc1cc(Oc2c(C)cc(CC(=O)NSc3ccccc3)cc2C)ccc1O
InChIInChI=1S/C23H23NO3S.3C2H6/c1-15-13-19(9-10-21(15)25)27-23-16(2)11-18(12-17(23)3)14-22(26)24-28-20-7-5-4-6-8-20;3*1-2/h4-13,25H,14H2,1-3H3,(H,24,26);3*1-2H3
InChIKeyCFPRSSBSXZNGQN-UHFFFAOYSA-N
XLogP8.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.72
LogP ≤ 58.55
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

2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid
CID 143425304
N-cyclohexa-1,5-dien-1-yl-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]acetamide
CID 144504798
(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143752224
4-(2,6-dimethyl-4-propylphenoxy)-2-methylphenol
CID 144504856
2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid
CID 67534294
ethane;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetamide
CID 144504805
ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
CID 143661194
2-methyl-4-phenoxyphenol
CID 23089676
ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfanylpropanamide
CID 144504663
4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol
CID 123979679
N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide
CID 144504914
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide?
The IUPAC name of ethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide (CID 144504775) is ethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide.
What is the SMILES notation for ethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide?
The canonical SMILES for ethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide is CC.CC.CC.Cc1cc(Oc2c(C)cc(CC(=O)NSc3ccccc3)cc2C)ccc1O.
What is the InChIKey of ethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide?
The InChIKey is CFPRSSBSXZNGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S.3C2H6/c1-15-13-19(9-10-21(15)25)27-23-16(2)11-18(12-17(23)3)14-22(26)24-28-20-7-5-4-6-8-20;3*1-2/h4-13,25H,14H2,1-3H3,(H,24,26);3*1-2H3.
What are the key properties of ethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide?
ethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide has a molecular weight of 483.72 g/mol, XLogP of 8.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide is sourced from PubChem (CID 144504775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).