1-[3-[2-(methylsulfanylamino)ethoxy]phenoxy]butan-2-one

C13H19NO3S — CID 155321939

IUPAC1-[3-[2-(methylsulfanylamino)ethoxy]phenoxy]butan-2-one
SMILESCCC(=O)COc1cccc(OCCNSC)c1
InChIInChI=1S/C13H19NO3S/c1-3-11(15)10-17-13-6-4-5-12(9-13)16-8-7-14-18-2/h4-6,9,14H,3,7-8,10H2,1-2H3
InChIKeyUKRPQIAWQNHZJC-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.29
Rot. Bonds9

About 1-[3-[2-(methylsulfanylamino)ethoxy]phenoxy]butan-2-one

1-[3-[2-(methylsulfanylamino)ethoxy]phenoxy]butan-2-one (PubChem CID 155321939) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-[3-[2-(methylsulfanylamino)ethoxy]phenoxy]butan-2-one.

Molecular Properties

Compound Name1-[3-[2-(methylsulfanylamino)ethoxy]phenoxy]butan-2-one
PubChem CID155321939
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name1-[3-[2-(methylsulfanylamino)ethoxy]phenoxy]butan-2-one
SMILESCCC(=O)COc1cccc(OCCNSC)c1
InChIInChI=1S/C13H19NO3S/c1-3-11(15)10-17-13-6-4-5-12(9-13)16-8-7-14-18-2/h4-6,9,14H,3,7-8,10H2,1-2H3
InChIKeyUKRPQIAWQNHZJC-UHFFFAOYSA-N
XLogP2.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one
CID 167181303
1-(3-methylphenoxy)butan-2-one
CID 19100291
N-[2-(3-ethoxyphenoxy)ethyl]propanamide
CID 113100561
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one
CID 135217078
2-(3-butoxyphenoxy)-N-(2-methoxyethyl)acetamide
CID 4733178
1-(3-butoxyphenyl)butan-2-one
CID 82161239
N-ethyl-2-(3-pentoxyphenoxy)acetamide
CID 4733263
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
N-[2-(3-ethoxyphenoxy)ethyl]-2,2-dimethylpropanamide
CID 113100569
[2-oxo-2-[3-(3-propylphenoxy)propylamino]ethyl] acetate
CID 71072933
2-[3-[2-(2-chloroacetyl)oxyethoxy]phenoxy]ethyl 2-chloroacetate
CID 3524641

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(methylsulfanylamino)ethoxy]phenoxy]butan-2-one?
The IUPAC name of 1-[3-[2-(methylsulfanylamino)ethoxy]phenoxy]butan-2-one (CID 155321939) is 1-[3-[2-(methylsulfanylamino)ethoxy]phenoxy]butan-2-one.
What is the SMILES notation for 1-[3-[2-(methylsulfanylamino)ethoxy]phenoxy]butan-2-one?
The canonical SMILES for 1-[3-[2-(methylsulfanylamino)ethoxy]phenoxy]butan-2-one is CCC(=O)COc1cccc(OCCNSC)c1.
What is the InChIKey of 1-[3-[2-(methylsulfanylamino)ethoxy]phenoxy]butan-2-one?
The InChIKey is UKRPQIAWQNHZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-11(15)10-17-13-6-4-5-12(9-13)16-8-7-14-18-2/h4-6,9,14H,3,7-8,10H2,1-2H3.
What are the key properties of 1-[3-[2-(methylsulfanylamino)ethoxy]phenoxy]butan-2-one?
1-[3-[2-(methylsulfanylamino)ethoxy]phenoxy]butan-2-one has a molecular weight of 269.37 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(methylsulfanylamino)ethoxy]phenoxy]butan-2-one is sourced from PubChem (CID 155321939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).