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

C14H21NO4S — CID 117239371

IUPAC4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol
SMILESNCC(COc1ccc(O)cc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H21NO4S/c15-9-12(11-5-7-20(17,18)8-6-11)10-19-14-3-1-13(16)2-4-14/h1-4,11-12,16H,5-10,15H2
InChIKeyJBSNCGSEMZTSSO-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.17
Rot. Bonds5

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

4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol (PubChem CID 117239371) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol.

Molecular Properties

Compound Name4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol
PubChem CID117239371
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol
SMILESNCC(COc1ccc(O)cc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H21NO4S/c15-9-12(11-5-7-20(17,18)8-6-11)10-19-14-3-1-13(16)2-4-14/h1-4,11-12,16H,5-10,15H2
InChIKeyJBSNCGSEMZTSSO-UHFFFAOYSA-N
XLogP1.17
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol
CID 117237935
2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid
CID 117239796
3-[2-(1,1-dioxothian-4-yl)-3-hydroxypropoxy]phenol
CID 117239292
3-(4-methoxyphenoxy)-2-(1-methylpiperidin-4-yl)propan-1-amine
CID 117239407
3-(3-amino-2-cyclohexylpropoxy)phenol
CID 117245987
3-(2-chlorophenoxy)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
CID 117237746
3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine
CID 117239379
3-(4-methylphenoxy)-2-(oxan-4-yl)propan-1-amine
CID 117239353
2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid
CID 117239668
2-(1-ethylpiperidin-4-yl)-3-(4-methylphenoxy)propan-1-amine
CID 117239412
4-[2-(1-ethylpiperidin-4-yl)-3-hydroxypropoxy]phenol
CID 117239428
2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 117239375

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol?
The IUPAC name of 4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol (CID 117239371) is 4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol.
What is the SMILES notation for 4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol?
The canonical SMILES for 4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol is NCC(COc1ccc(O)cc1)C1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol?
The InChIKey is JBSNCGSEMZTSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c15-9-12(11-5-7-20(17,18)8-6-11)10-19-14-3-1-13(16)2-4-14/h1-4,11-12,16H,5-10,15H2.
What are the key properties of 4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol?
4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol has a molecular weight of 299.39 g/mol, XLogP of 1.17, 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-dioxothian-4-yl)propoxy]phenol is sourced from PubChem (CID 117239371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).