N-[2-(2-chloroethoxy)ethyl]-3-methylsulfanylpropanamide

C8H16ClNO2S — CID 114297749

IUPACN-[2-(2-chloroethoxy)ethyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCCOCCCl
InChIInChI=1S/C8H16ClNO2S/c1-13-7-2-8(11)10-4-6-12-5-3-9/h2-7H2,1H3,(H,10,11)
InChIKeyJNBCHGVCJGVZOT-UHFFFAOYSA-N
MW225.74 g/mol
LogP1.11
Rot. Bonds8

About N-[2-(2-chloroethoxy)ethyl]-3-methylsulfanylpropanamide

N-[2-(2-chloroethoxy)ethyl]-3-methylsulfanylpropanamide (PubChem CID 114297749) has the molecular formula C8H16ClNO2S and a molecular weight of 225.74 g/mol. Its IUPAC name is N-[2-(2-chloroethoxy)ethyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(2-chloroethoxy)ethyl]-3-methylsulfanylpropanamide
PubChem CID114297749
Molecular FormulaC8H16ClNO2S
Molecular Weight225.74 g/mol
Exact Mass225.06
IUPAC NameN-[2-(2-chloroethoxy)ethyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCCOCCCl
InChIInChI=1S/C8H16ClNO2S/c1-13-7-2-8(11)10-4-6-12-5-3-9/h2-7H2,1H3,(H,10,11)
InChIKeyJNBCHGVCJGVZOT-UHFFFAOYSA-N
XLogP1.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chloroethoxy)ethyl]-3-methylbutanamide
CID 114297478
3-methylsulfanyl-N-propylpropanamide
CID 60637635
deuteriomethane;(2S,3R)-3-hydroxy-2-(methylamino)-N-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 165098039
N-[3-(2-chloroethoxy)propyl]butanamide
CID 106306571
methyl-[6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylsulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]phosphinic acid
CID 162711098
N-[2-(2-chloroethoxy)ethyl]-2-methylpropanamide
CID 114297620
1-[2-(2-chloroethoxy)ethyl]-3-methylurea
CID 157271726
3-methylsulfanyl-N-(2-phenoxyethyl)propanamide
CID 112794610
N-[2-(2-chloroethoxy)ethyl]-2-cyclobutylacetamide
CID 103166701
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[2-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]butanediamide
CID 50942114
3-methoxy-N-[2-[2-[2-(3-methoxypropanoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 166969109
N-[2-(2-chloroethoxy)ethyl]-4-phenylbutanamide
CID 113271747

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethoxy)ethyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[2-(2-chloroethoxy)ethyl]-3-methylsulfanylpropanamide (CID 114297749) is N-[2-(2-chloroethoxy)ethyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[2-(2-chloroethoxy)ethyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[2-(2-chloroethoxy)ethyl]-3-methylsulfanylpropanamide is CSCCC(=O)NCCOCCCl.
What is the InChIKey of N-[2-(2-chloroethoxy)ethyl]-3-methylsulfanylpropanamide?
The InChIKey is JNBCHGVCJGVZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO2S/c1-13-7-2-8(11)10-4-6-12-5-3-9/h2-7H2,1H3,(H,10,11).
What are the key properties of N-[2-(2-chloroethoxy)ethyl]-3-methylsulfanylpropanamide?
N-[2-(2-chloroethoxy)ethyl]-3-methylsulfanylpropanamide has a molecular weight of 225.74 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethoxy)ethyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 114297749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).