1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone

C14H21NO2S — CID 66226580

IUPAC1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSCC(C)CN
InChIInChI=1S/C14H21NO2S/c1-11(9-15)10-18-8-7-17-14-6-4-3-5-13(14)12(2)16/h3-6,11H,7-10,15H2,1-2H3
InChIKeyGPVNNIZMXBLAFJ-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.60
Rot. Bonds8

About 1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone

1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone (PubChem CID 66226580) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone
PubChem CID66226580
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSCC(C)CN
InChIInChI=1S/C14H21NO2S/c1-11(9-15)10-18-8-7-17-14-6-4-3-5-13(14)12(2)16/h3-6,11H,7-10,15H2,1-2H3
InChIKeyGPVNNIZMXBLAFJ-UHFFFAOYSA-N
XLogP2.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.60
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-[2-(2-methylpropylsulfanyl)ethoxy]benzohydrazide
CID 55213700
1-[2-(8-aminooctoxy)phenyl]ethanone
CID 142412134
1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone
CID 112769086
1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone
CID 112768989
2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate
CID 77061098
1-[2-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]ethanone
CID 61292258
1-[2-(4-methylpentoxy)phenyl]ethanone
CID 29003187
1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone
CID 66290961
1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone
CID 43412618
1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone
CID 43413802
1-[2-[2-(1-phenylethoxy)ethoxy]phenyl]ethanone
CID 62031613

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone (CID 66226580) is 1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCSCC(C)CN.
What is the InChIKey of 1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone?
The InChIKey is GPVNNIZMXBLAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11(9-15)10-18-8-7-17-14-6-4-3-5-13(14)12(2)16/h3-6,11H,7-10,15H2,1-2H3.
What are the key properties of 1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone?
1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone has a molecular weight of 267.39 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone is sourced from PubChem (CID 66226580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).