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

C11H12NO4S- — CID 174520412

IUPAC2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine
SMILESO=S([O-])N[C@@H](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)/p-1/t11-/m0/s1
InChIKeyAODQYPSQWAVINN-NSHDSACASA-M
MW254.29 g/mol
LogP1.37
Rot. Bonds4

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

2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine (PubChem CID 174520412) has the molecular formula C11H12NO4S- and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine.

Molecular Properties

Compound Name2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine
PubChem CID174520412
Molecular FormulaC11H12NO4S-
Molecular Weight254.29 g/mol
Exact Mass254.05
IUPAC Name2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine
SMILESO=S([O-])N[C@@H](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)/p-1/t11-/m0/s1
InChIKeyAODQYPSQWAVINN-NSHDSACASA-M
XLogP1.37
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine?
The IUPAC name of 2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine (CID 174520412) is 2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine.
What is the SMILES notation for 2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine?
The canonical SMILES for 2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine is O=S([O-])N[C@@H](C1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of 2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine?
The InChIKey is AODQYPSQWAVINN-NSHDSACASA-M. 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)/p-1/t11-/m0/s1.
What are the key properties of 2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine?
2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine has a molecular weight of 254.29 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-cyclohexa-1,3-dien-1-yl-(sulfinatoamino)methyl]-1,4-dioxine is sourced from PubChem (CID 174520412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).