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

C12H14NO4S- — CID 66687055

IUPAC2-[cyclohexa-1,3-dien-1-yl-[methyl(sulfinato)amino]methyl]-1,4-dioxine
SMILESCN(C(C1=CC=CCC1)C1=COC=CO1)S(=O)[O-]
InChIInChI=1S/C12H15NO4S/c1-13(18(14)15)12(10-5-3-2-4-6-10)11-9-16-7-8-17-11/h2-3,5,7-9,12H,4,6H2,1H3,(H,14,15)/p-1
InChIKeyLSRCFQIDNZNBKG-UHFFFAOYSA-M
MW268.31 g/mol
LogP1.72
Rot. Bonds4

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

2-[cyclohexa-1,3-dien-1-yl-[methyl(sulfinato)amino]methyl]-1,4-dioxine (PubChem CID 66687055) has the molecular formula C12H14NO4S- and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[cyclohexa-1,3-dien-1-yl-[methyl(sulfinato)amino]methyl]-1,4-dioxine.

Molecular Properties

Compound Name2-[cyclohexa-1,3-dien-1-yl-[methyl(sulfinato)amino]methyl]-1,4-dioxine
PubChem CID66687055
Molecular FormulaC12H14NO4S-
Molecular Weight268.31 g/mol
Exact Mass268.06
IUPAC Name2-[cyclohexa-1,3-dien-1-yl-[methyl(sulfinato)amino]methyl]-1,4-dioxine
SMILESCN(C(C1=CC=CCC1)C1=COC=CO1)S(=O)[O-]
InChIInChI=1S/C12H15NO4S/c1-13(18(14)15)12(10-5-3-2-4-6-10)11-9-16-7-8-17-11/h2-3,5,7-9,12H,4,6H2,1H3,(H,14,15)/p-1
InChIKeyLSRCFQIDNZNBKG-UHFFFAOYSA-M
XLogP1.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[Cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine
CID 57479928
1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylmethanamine
CID 57479931
1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-5-methyl-3,6-dihydro-2H-pyridine
CID 66727122
1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3,5-dimethyl-3,6-dihydro-2H-pyridine
CID 66727342
[[Cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] sulfite
CID 174520315
2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine
CID 174520412
2-[Cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine
CID 57479929
2-[Cyclohexa-1,3-dien-1-yl-[methyl(sulfino)amino]methyl]-1,4-dioxine
CID 66687056
[[Cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-methylamino] hydrogen sulfite
CID 174520316
2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine
CID 174520413

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexa-1,3-dien-1-yl-[methyl(sulfinato)amino]methyl]-1,4-dioxine?
The IUPAC name of 2-[cyclohexa-1,3-dien-1-yl-[methyl(sulfinato)amino]methyl]-1,4-dioxine (CID 66687055) is 2-[cyclohexa-1,3-dien-1-yl-[methyl(sulfinato)amino]methyl]-1,4-dioxine.
What is the SMILES notation for 2-[cyclohexa-1,3-dien-1-yl-[methyl(sulfinato)amino]methyl]-1,4-dioxine?
The canonical SMILES for 2-[cyclohexa-1,3-dien-1-yl-[methyl(sulfinato)amino]methyl]-1,4-dioxine is CN(C(C1=CC=CCC1)C1=COC=CO1)S(=O)[O-].
What is the InChIKey of 2-[cyclohexa-1,3-dien-1-yl-[methyl(sulfinato)amino]methyl]-1,4-dioxine?
The InChIKey is LSRCFQIDNZNBKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO4S/c1-13(18(14)15)12(10-5-3-2-4-6-10)11-9-16-7-8-17-11/h2-3,5,7-9,12H,4,6H2,1H3,(H,14,15)/p-1.
What are the key properties of 2-[cyclohexa-1,3-dien-1-yl-[methyl(sulfinato)amino]methyl]-1,4-dioxine?
2-[cyclohexa-1,3-dien-1-yl-[methyl(sulfinato)amino]methyl]-1,4-dioxine has a molecular weight of 268.31 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexa-1,3-dien-1-yl-[methyl(sulfinato)amino]methyl]-1,4-dioxine is sourced from PubChem (CID 66687055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).