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

C13H19NO4S — CID 117459739

IUPAC3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine
SMILESCOc1ccc(CCCN)cc1OC1CS(=O)(=O)C1
InChIInChI=1S/C13H19NO4S/c1-17-12-5-4-10(3-2-6-14)7-13(12)18-11-8-19(15,16)9-11/h4-5,7,11H,2-3,6,8-9,14H2,1H3
InChIKeyDFTSETMAOROXSW-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.76
Rot. Bonds6

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

3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine (PubChem CID 117459739) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine
PubChem CID117459739
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine
SMILESCOc1ccc(CCCN)cc1OC1CS(=O)(=O)C1
InChIInChI=1S/C13H19NO4S/c1-17-12-5-4-10(3-2-6-14)7-13(12)18-11-8-19(15,16)9-11/h4-5,7,11H,2-3,6,8-9,14H2,1H3
InChIKeyDFTSETMAOROXSW-UHFFFAOYSA-N
XLogP0.76
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]-2-methylpropan-2-amine
CID 117482437
2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol
CID 117463616
3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]propan-1-amine
CID 115005123
3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid
CID 117433322
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone
CID 117428990
3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine
CID 117482439
3-[4-methoxy-3-(2-methylpropoxy)phenyl]propan-1-amine
CID 82161145
[3-bromo-4-(1,1-dioxothietan-3-yl)oxyphenyl]methanamine
CID 117491307
3-(3-cyclopentyloxy-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865862
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol
CID 117457854
5-(3-aminopropyl)-2-methoxyphenol
CID 55265877

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine?
The IUPAC name of 3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine (CID 117459739) is 3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine.
What is the SMILES notation for 3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine?
The canonical SMILES for 3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine is COc1ccc(CCCN)cc1OC1CS(=O)(=O)C1.
What is the InChIKey of 3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine?
The InChIKey is DFTSETMAOROXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-17-12-5-4-10(3-2-6-14)7-13(12)18-11-8-19(15,16)9-11/h4-5,7,11H,2-3,6,8-9,14H2,1H3.
What are the key properties of 3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine?
3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine has a molecular weight of 285.37 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine is sourced from PubChem (CID 117459739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).