8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine

C18H17NO5S2 — CID 7706279

IUPAC8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine
SMILESO=[N+]([O-])c1cc2c(c(COc3ccc(C4SCCS4)cc3)c1)OCOC2
InChIInChI=1S/C18H17NO5S2/c20-19(21)15-7-13-9-22-11-24-17(13)14(8-15)10-23-16-3-1-12(2-4-16)18-25-5-6-26-18/h1-4,7-8,18H,5-6,9-11H2
InChIKeyRPEZNJJOSAMOHU-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.52
Rot. Bonds5

About 8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine

8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine (PubChem CID 7706279) has the molecular formula C18H17NO5S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine
PubChem CID7706279
Molecular FormulaC18H17NO5S2
Molecular Weight391.47 g/mol
Exact Mass391.05
IUPAC Name8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine
SMILESO=[N+]([O-])c1cc2c(c(COc3ccc(C4SCCS4)cc3)c1)OCOC2
InChIInChI=1S/C18H17NO5S2/c20-19(21)15-7-13-9-22-11-24-17(13)14(8-15)10-23-16-3-1-12(2-4-16)18-25-5-6-26-18/h1-4,7-8,18H,5-6,9-11H2
InChIKeyRPEZNJJOSAMOHU-UHFFFAOYSA-N
XLogP4.52
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine?
The IUPAC name of 8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine (CID 7706279) is 8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine.
What is the SMILES notation for 8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine?
The canonical SMILES for 8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine is O=[N+]([O-])c1cc2c(c(COc3ccc(C4SCCS4)cc3)c1)OCOC2.
What is the InChIKey of 8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine?
The InChIKey is RPEZNJJOSAMOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S2/c20-19(21)15-7-13-9-22-11-24-17(13)14(8-15)10-23-16-3-1-12(2-4-16)18-25-5-6-26-18/h1-4,7-8,18H,5-6,9-11H2.
What are the key properties of 8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine?
8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine has a molecular weight of 391.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine is sourced from PubChem (CID 7706279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).