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

C11H12ClNO4S — CID 174570659

IUPAC2-[(S)-(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinoamino)methyl]-1,4-dioxine
SMILESO=S(O)N[C@H](C1=COC=CO1)C1=C(Cl)C=CCC1
InChIInChI=1S/C11H12ClNO4S/c12-9-4-2-1-3-8(9)11(13-18(14)15)10-7-16-5-6-17-10/h2,4-7,11,13H,1,3H2,(H,14,15)/t11-/m0/s1
InChIKeyZHFFYVMUYACJHD-NSHDSACASA-N
MW289.74 g/mol
LogP2.28
Rot. Bonds4

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

2-[(S)-(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinoamino)methyl]-1,4-dioxine (PubChem CID 174570659) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is 2-[(S)-(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinoamino)methyl]-1,4-dioxine.

Molecular Properties

Compound Name2-[(S)-(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinoamino)methyl]-1,4-dioxine
PubChem CID174570659
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name2-[(S)-(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinoamino)methyl]-1,4-dioxine
SMILESO=S(O)N[C@H](C1=COC=CO1)C1=C(Cl)C=CCC1
InChIInChI=1S/C11H12ClNO4S/c12-9-4-2-1-3-8(9)11(13-18(14)15)10-7-16-5-6-17-10/h2,4-7,11,13H,1,3H2,(H,14,15)/t11-/m0/s1
InChIKeyZHFFYVMUYACJHD-NSHDSACASA-N
XLogP2.28
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 52.28
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
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
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-[(S)-(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinoamino)methyl]-1,4-dioxine?
The IUPAC name of 2-[(S)-(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinoamino)methyl]-1,4-dioxine (CID 174570659) is 2-[(S)-(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinoamino)methyl]-1,4-dioxine.
What is the SMILES notation for 2-[(S)-(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinoamino)methyl]-1,4-dioxine?
The canonical SMILES for 2-[(S)-(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinoamino)methyl]-1,4-dioxine is O=S(O)N[C@H](C1=COC=CO1)C1=C(Cl)C=CCC1.
What is the InChIKey of 2-[(S)-(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinoamino)methyl]-1,4-dioxine?
The InChIKey is ZHFFYVMUYACJHD-NSHDSACASA-N. The full InChI is InChI=1S/C11H12ClNO4S/c12-9-4-2-1-3-8(9)11(13-18(14)15)10-7-16-5-6-17-10/h2,4-7,11,13H,1,3H2,(H,14,15)/t11-/m0/s1.
What are the key properties of 2-[(S)-(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinoamino)methyl]-1,4-dioxine?
2-[(S)-(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinoamino)methyl]-1,4-dioxine has a molecular weight of 289.74 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(2-chlorocyclohexa-1,3-dien-1-yl)-(sulfinoamino)methyl]-1,4-dioxine is sourced from PubChem (CID 174570659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).