2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine

C12H14NO4S- — CID 90742576

IUPAC2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine
SMILESO=S([O-])NC(CC1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C12H15NO4S/c14-18(15)13-11(12-9-16-6-7-17-12)8-10-4-2-1-3-5-10/h1-2,4,6-7,9,11,13H,3,5,8H2,(H,14,15)/p-1
InChIKeyGDWUECWVQFTMEH-UHFFFAOYSA-M
MW268.31 g/mol
LogP1.76
Rot. Bonds5

About 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine

2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine (PubChem CID 90742576) has the molecular formula C12H14NO4S- and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine.

Molecular Properties

Compound Name2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine
PubChem CID90742576
Molecular FormulaC12H14NO4S-
Molecular Weight268.31 g/mol
Exact Mass268.06
IUPAC Name2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine
SMILESO=S([O-])NC(CC1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C12H15NO4S/c14-18(15)13-11(12-9-16-6-7-17-12)8-10-4-2-1-3-5-10/h1-2,4,6-7,9,11,13H,3,5,8H2,(H,14,15)/p-1
InChIKeyGDWUECWVQFTMEH-UHFFFAOYSA-M
XLogP1.76
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]methanesulfonamide
CID 91173887
2-Cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanamine
CID 91214374
5-Cyclohexa-1,3-dien-1-yl-2-methoxycyclohexa-2,4-dien-1-amine
CID 123779423
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-(sulfinoamino)methyl]-1,4-dioxine
CID 57479929
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-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine?
The IUPAC name of 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine (CID 90742576) is 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine.
What is the SMILES notation for 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine?
The canonical SMILES for 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine is O=S([O-])NC(CC1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine?
The InChIKey is GDWUECWVQFTMEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO4S/c14-18(15)13-11(12-9-16-6-7-17-12)8-10-4-2-1-3-5-10/h1-2,4,6-7,9,11,13H,3,5,8H2,(H,14,15)/p-1.
What are the key properties of 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine?
2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine has a molecular weight of 268.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinatoamino)ethyl]-1,4-dioxine is sourced from PubChem (CID 90742576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).