2-(4-ethoxyphenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylacetamide

C16H25NO3S — CID 107202563

IUPAC2-(4-ethoxyphenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylacetamide
SMILESCCOc1ccc(SCC(=O)N(C)CCCCCO)cc1
InChIInChI=1S/C16H25NO3S/c1-3-20-14-7-9-15(10-8-14)21-13-16(19)17(2)11-5-4-6-12-18/h7-10,18H,3-6,11-13H2,1-2H3
InChIKeyVKWWWUAWICRCQH-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.80
Rot. Bonds10

About 2-(4-ethoxyphenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylacetamide

2-(4-ethoxyphenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylacetamide (PubChem CID 107202563) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylacetamide
PubChem CID107202563
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-(4-ethoxyphenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylacetamide
SMILESCCOc1ccc(SCC(=O)N(C)CCCCCO)cc1
InChIInChI=1S/C16H25NO3S/c1-3-20-14-7-9-15(10-8-14)21-13-16(19)17(2)11-5-4-6-12-18/h7-10,18H,3-6,11-13H2,1-2H3
InChIKeyVKWWWUAWICRCQH-UHFFFAOYSA-N
XLogP2.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-propan-2-ylacetamide
CID 86912273
2-(4-cyanophenyl)sulfanyl-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide
CID 60518308
N-(5-hydroxypentyl)-N-methyl-4-(4-methylphenoxy)butanamide
CID 107202307
2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 78794262
2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 86852315
9-(4-ethoxyphenoxy)nonan-1-ol
CID 138493488
2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]acetamide
CID 56509566
2-[[2-(4-ethoxyphenyl)sulfanylacetyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 9428602
2-[[2-(4-ethoxyphenyl)sulfanylacetyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 9429343
2-(4-ethoxyphenyl)sulfanyl-N-ethylacetamide
CID 60651157
2-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 60652463
4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240383

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylacetamide?
The IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylacetamide (CID 107202563) is 2-(4-ethoxyphenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylacetamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylacetamide?
The canonical SMILES for 2-(4-ethoxyphenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylacetamide is CCOc1ccc(SCC(=O)N(C)CCCCCO)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylacetamide?
The InChIKey is VKWWWUAWICRCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-20-14-7-9-15(10-8-14)21-13-16(19)17(2)11-5-4-6-12-18/h7-10,18H,3-6,11-13H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylacetamide?
2-(4-ethoxyphenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylacetamide has a molecular weight of 311.45 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)sulfanyl-N-(5-hydroxypentyl)-N-methylacetamide is sourced from PubChem (CID 107202563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).