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

Name: 2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₇NO₅S — CID 117463616

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol
PubChem CID	117463616
Molecular Formula	C₁₂H₁₇NO₅S
Molecular Weight	287.34 g/mol
Exact Mass	287.08
IUPAC Name	2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol
SMILES	COc1ccc(C(O)CN)cc1OC1CS(=O)(=O)C1
InChI	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
InChIKey	AJQOGYXRBYUADR-UHFFFAOYSA-N
XLogP	-0.14
TPSA	98.85 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	19
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.34
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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).

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Sources

PubChem CID 117463616 — identifiers, structure, computed properties (public domain)

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