2-[cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine

C11H13NO4S — CID 57479929

IUPAC2-[cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine
SMILESO=S(O)NC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C11H13NO4S/c13-17(14)12-11(9-4-2-1-3-5-9)10-8-15-6-7-16-10/h1-2,4,6-8,11-12H,3,5H2,(H,13,14)
InChIKeyAODQYPSQWAVINN-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.72
Rot. Bonds4

About 2-[cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine

2-[cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine (PubChem CID 57479929) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine.

Molecular Properties

Compound Name2-[cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine
PubChem CID57479929
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2-[cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine
SMILESO=S(O)NC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C11H13NO4S/c13-17(14)12-11(9-4-2-1-3-5-9)10-8-15-6-7-16-10/h1-2,4,6-8,11-12H,3,5H2,(H,13,14)
InChIKeyAODQYPSQWAVINN-UHFFFAOYSA-N
XLogP1.72
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[(2-Chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine
CID 57464652
2-[Cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine
CID 57479928
2-[Cyclohexa-1,3-dien-1-yl-[methyl(sulfinato)amino]methyl]-1,4-dioxine
CID 66687055
[(2-Chlorocyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]sulfamic acid
CID 67378263
Cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methanamine
CID 68945861
2-[2-Cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine
CID 90742576
2-Cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanamine
CID 91214374
2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine
CID 174520412
2-[(S)-(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinatoamino)methyl]-1,4-dioxine
CID 174570658
2-[(2-Chlorocyclohexa-1,3-dien-1-yl)-(sulfinoamino)methyl]-1,4-dioxine
CID 57464653
2-[Cyclohexa-1,3-dien-1-yl-[methyl(sulfino)amino]methyl]-1,4-dioxine
CID 66687056
2-[2-Cyclohexa-1,3-dien-1-yl-1-(sulfinoamino)ethyl]-1,4-dioxine
CID 90742577

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine?
The IUPAC name of 2-[cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine (CID 57479929) is 2-[cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine.
What is the SMILES notation for 2-[cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine?
The canonical SMILES for 2-[cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine is O=S(O)NC(C1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of 2-[cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine?
The InChIKey is AODQYPSQWAVINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-17(14)12-11(9-4-2-1-3-5-9)10-8-15-6-7-16-10/h1-2,4,6-8,11-12H,3,5H2,(H,13,14).
What are the key properties of 2-[cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine?
2-[cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine has a molecular weight of 255.29 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine is sourced from PubChem (CID 57479929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).