3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine

C13H19NO3S — CID 117426813

IUPAC3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine
SMILESCC(CCN)c1ccc(OC2CS(=O)(=O)C2)cc1
InChIInChI=1S/C13H19NO3S/c1-10(6-7-14)11-2-4-12(5-3-11)17-13-8-18(15,16)9-13/h2-5,10,13H,6-9,14H2,1H3
InChIKeyOLOBAZOEMDLHBG-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.31
Rot. Bonds5

About 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine

3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine (PubChem CID 117426813) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine.

Molecular Properties

Compound Name3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine
PubChem CID117426813
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine
SMILESCC(CCN)c1ccc(OC2CS(=O)(=O)C2)cc1
InChIInChI=1S/C13H19NO3S/c1-10(6-7-14)11-2-4-12(5-3-11)17-13-8-18(15,16)9-13/h2-5,10,13H,6-9,14H2,1H3
InChIKeyOLOBAZOEMDLHBG-UHFFFAOYSA-N
XLogP1.31
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine
CID 117391642
4-[4-(4-aminobutan-2-yl)phenoxy]aniline
CID 116996697
3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal
CID 117338485
3-(3-cyclobutyloxyphenyl)butan-1-amine
CID 117313284
2-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 54914820
3-[4-(difluoromethyl)phenyl]butan-1-amine
CID 117288660
3-(4-butan-2-ylphenoxy)-1-methylpyrrolidine;2-methylpropane
CID 176937704
2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol
CID 117463616
3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid
CID 117480899
4-[(2R)-4-aminobutan-2-yl]benzamide
CID 70592711
3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid
CID 117457795
1-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]propan-2-ol
CID 113323142

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine?
The IUPAC name of 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine (CID 117426813) is 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine.
What is the SMILES notation for 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine?
The canonical SMILES for 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine is CC(CCN)c1ccc(OC2CS(=O)(=O)C2)cc1.
What is the InChIKey of 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine?
The InChIKey is OLOBAZOEMDLHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10(6-7-14)11-2-4-12(5-3-11)17-13-8-18(15,16)9-13/h2-5,10,13H,6-9,14H2,1H3.
What are the key properties of 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine?
3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine has a molecular weight of 269.37 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine is sourced from PubChem (CID 117426813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).