4-[2-(aminomethyl)-5-propoxyphenoxy]-1,1-dioxothiolan-3-ol

C14H21NO5S — CID 60888034

IUPAC4-[2-(aminomethyl)-5-propoxyphenoxy]-1,1-dioxothiolan-3-ol
SMILESCCCOc1ccc(CN)c(OC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C14H21NO5S/c1-2-5-19-11-4-3-10(7-15)13(6-11)20-14-9-21(17,18)8-12(14)16/h3-4,6,12,14,16H,2,5,7-9,15H2,1H3
InChIKeyWAKLDXIIRQAUQQ-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.47
Rot. Bonds6

About 4-[2-(aminomethyl)-5-propoxyphenoxy]-1,1-dioxothiolan-3-ol

4-[2-(aminomethyl)-5-propoxyphenoxy]-1,1-dioxothiolan-3-ol (PubChem CID 60888034) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-5-propoxyphenoxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[2-(aminomethyl)-5-propoxyphenoxy]-1,1-dioxothiolan-3-ol
PubChem CID60888034
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name4-[2-(aminomethyl)-5-propoxyphenoxy]-1,1-dioxothiolan-3-ol
SMILESCCCOc1ccc(CN)c(OC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C14H21NO5S/c1-2-5-19-11-4-3-10(7-15)13(6-11)20-14-9-21(17,18)8-12(14)16/h3-4,6,12,14,16H,2,5,7-9,15H2,1H3
InChIKeyWAKLDXIIRQAUQQ-UHFFFAOYSA-N
XLogP0.47
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-hydroxy-1,1-dioxothiolan-3-yl)oxy-4-propoxybenzaldehyde
CID 60885507
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol
CID 61268867
[2-(4-methylcyclohexyl)oxy-4-propoxyphenyl]methanamine
CID 64749837
(2-butoxy-4-propoxyphenyl)methanamine
CID 43472095
[2-(cyclobutylmethoxy)-4-propoxyphenyl]methanamine
CID 65457537
(2-octoxy-4-propoxyphenyl)methanamine
CID 43472093
6-[2-(aminomethyl)-5-propoxyphenoxy]hexan-1-ol
CID 107702428
2-[2-(aminomethyl)-5-propoxyphenoxy]-N-cyclopropyl-N-methylacetamide
CID 61488754
[2-(2-methylsulfonylethoxy)-4-propoxyphenyl]methanamine
CID 60915924
2-[2-(aminomethyl)-5-propoxyphenoxy]-N-cyclopropylpropanamide
CID 43472100
[2-(2-ethylbutoxy)-4-propoxyphenyl]methanamine
CID 82925951
(2-butan-2-yloxy-4-propoxyphenyl)methanamine
CID 43472107

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-5-propoxyphenoxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[2-(aminomethyl)-5-propoxyphenoxy]-1,1-dioxothiolan-3-ol (CID 60888034) is 4-[2-(aminomethyl)-5-propoxyphenoxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[2-(aminomethyl)-5-propoxyphenoxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[2-(aminomethyl)-5-propoxyphenoxy]-1,1-dioxothiolan-3-ol is CCCOc1ccc(CN)c(OC2CS(=O)(=O)CC2O)c1.
What is the InChIKey of 4-[2-(aminomethyl)-5-propoxyphenoxy]-1,1-dioxothiolan-3-ol?
The InChIKey is WAKLDXIIRQAUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-2-5-19-11-4-3-10(7-15)13(6-11)20-14-9-21(17,18)8-12(14)16/h3-4,6,12,14,16H,2,5,7-9,15H2,1H3.
What are the key properties of 4-[2-(aminomethyl)-5-propoxyphenoxy]-1,1-dioxothiolan-3-ol?
4-[2-(aminomethyl)-5-propoxyphenoxy]-1,1-dioxothiolan-3-ol has a molecular weight of 315.39 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-5-propoxyphenoxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60888034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).