N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide

C12H17NO2S — CID 43392395

IUPACN-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSCCO
InChIInChI=1S/C12H17NO2S/c1-13(12(15)10-16-8-7-14)9-11-5-3-2-4-6-11/h2-6,14H,7-10H2,1H3
InChIKeyIPAWEYYQQNQOLM-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.37
Rot. Bonds6

About N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide

N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide (PubChem CID 43392395) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
PubChem CID43392395
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSCCO
InChIInChI=1S/C12H17NO2S/c1-13(12(15)10-16-8-7-14)9-11-5-3-2-4-6-11/h2-6,14H,7-10H2,1H3
InChIKeyIPAWEYYQQNQOLM-UHFFFAOYSA-N
XLogP1.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide
CID 83970924
(2R)-2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142225
2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385226
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81230408
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-methylacetamide
CID 112768933
N-ethyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
CID 43502624
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353546
[2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060647
N-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide
CID 66112745
N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide
CID 961833
N-benzyl-2-(2-hydroxyethylsulfinyl)-N-methylacetamide
CID 123117282

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide?
The IUPAC name of N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide (CID 43392395) is N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide?
The canonical SMILES for N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide is CN(Cc1ccccc1)C(=O)CSCCO.
What is the InChIKey of N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide?
The InChIKey is IPAWEYYQQNQOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-13(12(15)10-16-8-7-14)9-11-5-3-2-4-6-11/h2-6,14H,7-10H2,1H3.
What are the key properties of N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide?
N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide has a molecular weight of 239.34 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide is sourced from PubChem (CID 43392395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).