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

C14H21NO4S — CID 117482439

IUPAC3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine
SMILESCOc1cc(C(C)CCN)ccc1OC1CS(=O)(=O)C1
InChIInChI=1S/C14H21NO4S/c1-10(5-6-15)11-3-4-13(14(7-11)18-2)19-12-8-20(16,17)9-12/h3-4,7,10,12H,5-6,8-9,15H2,1-2H3
InChIKeyCIWFMZLORAKGDT-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.32
Rot. Bonds6

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

3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine (PubChem CID 117482439) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine.

Molecular Properties

Compound Name3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine
PubChem CID117482439
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine
SMILESCOc1cc(C(C)CCN)ccc1OC1CS(=O)(=O)C1
InChIInChI=1S/C14H21NO4S/c1-10(5-6-15)11-3-4-13(14(7-11)18-2)19-12-8-20(16,17)9-12/h3-4,7,10,12H,5-6,8-9,15H2,1-2H3
InChIKeyCIWFMZLORAKGDT-UHFFFAOYSA-N
XLogP1.32
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-methoxy-4-(1-methylazetidin-3-yl)oxyphenyl]butan-1-amine
CID 117415717
3-(3,4-dimethoxyphenyl)butan-1-amine
CID 3056378
3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 3056377
3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine
CID 117426813
2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol
CID 117463616
3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine
CID 117448375
2-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]propan-1-amine
CID 117415732
2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]propan-1-amine
CID 117422309
3-(3-ethoxy-4-methoxyphenyl)butan-1-amine
CID 116989291
3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine
CID 117459739
2-[3-methoxy-4-(thian-4-yloxy)phenyl]propan-1-amine
CID 117451975
1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]-2-methylpropan-2-amine
CID 117482437

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine?
The IUPAC name of 3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine (CID 117482439) is 3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine.
What is the SMILES notation for 3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine?
The canonical SMILES for 3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine is COc1cc(C(C)CCN)ccc1OC1CS(=O)(=O)C1.
What is the InChIKey of 3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine?
The InChIKey is CIWFMZLORAKGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-10(5-6-15)11-3-4-13(14(7-11)18-2)19-12-8-20(16,17)9-12/h3-4,7,10,12H,5-6,8-9,15H2,1-2H3.
What are the key properties of 3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine?
3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine has a molecular weight of 299.39 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine is sourced from PubChem (CID 117482439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).