2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol

C12H17NO5S — CID 117463616

IUPAC2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol
SMILESCOc1ccc(C(O)CN)cc1OC1CS(=O)(=O)C1
InChIInChI=1S/C12H17NO5S/c1-17-11-3-2-8(10(14)5-13)4-12(11)18-9-6-19(15,16)7-9/h2-4,9-10,14H,5-7,13H2,1H3
InChIKeyAJQOGYXRBYUADR-UHFFFAOYSA-N
MW287.34 g/mol
LogP-0.14
Rot. Bonds5

About 2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol

2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol (PubChem CID 117463616) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol.

Molecular Properties

Compound Name2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol
PubChem CID117463616
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol
SMILESCOc1ccc(C(O)CN)cc1OC1CS(=O)(=O)C1
InChIInChI=1S/C12H17NO5S/c1-17-11-3-2-8(10(14)5-13)4-12(11)18-9-6-19(15,16)7-9/h2-4,9-10,14H,5-7,13H2,1H3
InChIKeyAJQOGYXRBYUADR-UHFFFAOYSA-N
XLogP-0.14
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 163203583
3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine
CID 117482439
3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine
CID 117459739
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol
CID 117457854
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone
CID 117428990
3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid
CID 117433322
3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117450025
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 13079645
1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol
CID 117443398
4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 24859749
4-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]-1H-pyrazol-5-amine
CID 117494110
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol?
The IUPAC name of 2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol (CID 117463616) is 2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol.
What is the SMILES notation for 2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol?
The canonical SMILES for 2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol is COc1ccc(C(O)CN)cc1OC1CS(=O)(=O)C1.
What is the InChIKey of 2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol?
The InChIKey is AJQOGYXRBYUADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-17-11-3-2-8(10(14)5-13)4-12(11)18-9-6-19(15,16)7-9/h2-4,9-10,14H,5-7,13H2,1H3.
What are the key properties of 2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol?
2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol has a molecular weight of 287.34 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol is sourced from PubChem (CID 117463616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).