3-(amino-methyl-oxo-λ6-sulfanylidene)propoxymethylbenzene

C11H17NO2S — CID 123438576

IUPAC3-(amino-methyl-oxo-λ6-sulfanylidene)propoxymethylbenzene
SMILESCS(N)(=O)=CCCOCc1ccccc1
InChIInChI=1S/C11H17NO2S/c1-15(12,13)9-5-8-14-10-11-6-3-2-4-7-11/h2-4,6-7,9H,5,8,10H2,1H3,(H2,12,13)
InChIKeyGLIJJAUZTKRRCM-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.18
Rot. Bonds5

About 3-(amino-methyl-oxo-λ6-sulfanylidene)propoxymethylbenzene

3-(amino-methyl-oxo-λ6-sulfanylidene)propoxymethylbenzene (PubChem CID 123438576) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-(amino-methyl-oxo-λ6-sulfanylidene)propoxymethylbenzene.

Molecular Properties

Compound Name3-(amino-methyl-oxo-λ6-sulfanylidene)propoxymethylbenzene
PubChem CID123438576
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name3-(amino-methyl-oxo-λ6-sulfanylidene)propoxymethylbenzene
SMILESCS(N)(=O)=CCCOCc1ccccc1
InChIInChI=1S/C11H17NO2S/c1-15(12,13)9-5-8-14-10-11-6-3-2-4-7-11/h2-4,6-7,9H,5,8,10H2,1H3,(H2,12,13)
InChIKeyGLIJJAUZTKRRCM-UHFFFAOYSA-N
XLogP1.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118796291
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 162089156
[(Z)-pent-3-enoxy]methylbenzene
CID 13428364
[(E)-5-phenylmethoxypent-2-enoxy]methylbenzene
CID 10333986
[(E)-4-(benzenesulfonyl)but-3-enoxy]methylbenzene
CID 10086281
methylsulfonylmethoxymethylbenzene
CID 118027529
4-(2-phenylmethoxyethyl)benzenesulfonamide
CID 70517905
ethane;2-phenylmethoxyethanamine
CID 142016503
2-ethenylsulfonylethoxymethylbenzene
CID 5141696
4-phenylmethoxybut-2-enyl methanesulfonate
CID 85381978
2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate
CID 151732579
2-iodoethoxymethylbenzene
CID 10355314

Frequently Asked Questions

What is the IUPAC name of 3-(amino-methyl-oxo-λ6-sulfanylidene)propoxymethylbenzene?
The IUPAC name of 3-(amino-methyl-oxo-λ6-sulfanylidene)propoxymethylbenzene (CID 123438576) is 3-(amino-methyl-oxo-λ6-sulfanylidene)propoxymethylbenzene.
What is the SMILES notation for 3-(amino-methyl-oxo-λ6-sulfanylidene)propoxymethylbenzene?
The canonical SMILES for 3-(amino-methyl-oxo-λ6-sulfanylidene)propoxymethylbenzene is CS(N)(=O)=CCCOCc1ccccc1.
What is the InChIKey of 3-(amino-methyl-oxo-λ6-sulfanylidene)propoxymethylbenzene?
The InChIKey is GLIJJAUZTKRRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-15(12,13)9-5-8-14-10-11-6-3-2-4-7-11/h2-4,6-7,9H,5,8,10H2,1H3,(H2,12,13).
What are the key properties of 3-(amino-methyl-oxo-λ6-sulfanylidene)propoxymethylbenzene?
3-(amino-methyl-oxo-λ6-sulfanylidene)propoxymethylbenzene has a molecular weight of 227.33 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(amino-methyl-oxo-λ6-sulfanylidene)propoxymethylbenzene is sourced from PubChem (CID 123438576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).