4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol

C13H19NO4S — CID 117237935

IUPAC4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol
SMILESNCC(COc1ccc(O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19NO4S/c14-7-11(10-5-6-19(16,17)9-10)8-18-13-3-1-12(15)2-4-13/h1-4,10-11,15H,5-9,14H2
InChIKeyQFGLPQWNTPQDTG-UHFFFAOYSA-N
MW285.36 g/mol
LogP0.78
Rot. Bonds5

About 4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol

4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol (PubChem CID 117237935) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol.

Molecular Properties

Compound Name4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol
PubChem CID117237935
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol
SMILESNCC(COc1ccc(O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19NO4S/c14-7-11(10-5-6-19(16,17)9-10)8-18-13-3-1-12(15)2-4-13/h1-4,10-11,15H,5-9,14H2
InChIKeyQFGLPQWNTPQDTG-UHFFFAOYSA-N
XLogP0.78
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol
CID 117239371
3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
CID 117237746
2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid
CID 117239796
2-(1,1-dioxothiolan-3-yl)-3-methoxypropan-1-amine
CID 103984175
2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenoxy)propanoic acid
CID 117238406
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716
3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol
CID 117239292
1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine
CID 117237344
2-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)propan-1-amine
CID 62998485
3-(5-chlorothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
CID 55083701
3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
CID 62504988
3-(4-methoxyphenoxy)-2-(1-methylpiperidin-4-yl)propan-1-amine
CID 117239407

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol?
The IUPAC name of 4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol (CID 117237935) is 4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol.
What is the SMILES notation for 4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol?
The canonical SMILES for 4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol is NCC(COc1ccc(O)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol?
The InChIKey is QFGLPQWNTPQDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c14-7-11(10-5-6-19(16,17)9-10)8-18-13-3-1-12(15)2-4-13/h1-4,10-11,15H,5-9,14H2.
What are the key properties of 4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol?
4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol has a molecular weight of 285.36 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol is sourced from PubChem (CID 117237935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).