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

C12H15NO4S — CID 90742577

IUPAC2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinoamino)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)
InChIKeyGDWUECWVQFTMEH-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.11
Rot. Bonds5

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

2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinoamino)ethyl]-1,4-dioxine (PubChem CID 90742577) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinoamino)ethyl]-1,4-dioxine.

Molecular Properties

Compound Name2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinoamino)ethyl]-1,4-dioxine
PubChem CID90742577
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinoamino)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)
InChIKeyGDWUECWVQFTMEH-UHFFFAOYSA-N
XLogP2.11
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.11
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-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
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
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-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinoamino)methyl]-1,4-dioxine
CID 174520413

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinoamino)ethyl]-1,4-dioxine?
The IUPAC name of 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinoamino)ethyl]-1,4-dioxine (CID 90742577) is 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinoamino)ethyl]-1,4-dioxine.
What is the SMILES notation for 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinoamino)ethyl]-1,4-dioxine?
The canonical SMILES for 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinoamino)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-(sulfinoamino)ethyl]-1,4-dioxine?
The InChIKey is GDWUECWVQFTMEH-UHFFFAOYSA-N. 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).
What are the key properties of 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinoamino)ethyl]-1,4-dioxine?
2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinoamino)ethyl]-1,4-dioxine has a molecular weight of 269.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexa-1,3-dien-1-yl-1-(sulfinoamino)ethyl]-1,4-dioxine is sourced from PubChem (CID 90742577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).