2-[4-(4-nitrophenoxy)phenyl]-1,3-dithiolane

C15H13NO3S2 — CID 2799688

IUPAC2-[4-(4-nitrophenoxy)phenyl]-1,3-dithiolane
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C3SCCS3)cc2)cc1
InChIInChI=1S/C15H13NO3S2/c17-16(18)12-3-7-14(8-4-12)19-13-5-1-11(2-6-13)15-20-9-10-21-15/h1-8,15H,9-10H2
InChIKeyRPOSEMFSECFWJG-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.87
Rot. Bonds4

About 2-[4-(4-nitrophenoxy)phenyl]-1,3-dithiolane

2-[4-(4-nitrophenoxy)phenyl]-1,3-dithiolane (PubChem CID 2799688) has the molecular formula C15H13NO3S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[4-(4-nitrophenoxy)phenyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-[4-(4-nitrophenoxy)phenyl]-1,3-dithiolane
PubChem CID2799688
Molecular FormulaC15H13NO3S2
Molecular Weight319.41 g/mol
Exact Mass319.03
IUPAC Name2-[4-(4-nitrophenoxy)phenyl]-1,3-dithiolane
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C3SCCS3)cc2)cc1
InChIInChI=1S/C15H13NO3S2/c17-16(18)12-3-7-14(8-4-12)19-13-5-1-11(2-6-13)15-20-9-10-21-15/h1-8,15H,9-10H2
InChIKeyRPOSEMFSECFWJG-UHFFFAOYSA-N
XLogP4.87
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[4-(4-nitrophenoxy)phenyl]-1,3-dithiolane?
The IUPAC name of 2-[4-(4-nitrophenoxy)phenyl]-1,3-dithiolane (CID 2799688) is 2-[4-(4-nitrophenoxy)phenyl]-1,3-dithiolane.
What is the SMILES notation for 2-[4-(4-nitrophenoxy)phenyl]-1,3-dithiolane?
The canonical SMILES for 2-[4-(4-nitrophenoxy)phenyl]-1,3-dithiolane is O=[N+]([O-])c1ccc(Oc2ccc(C3SCCS3)cc2)cc1.
What is the InChIKey of 2-[4-(4-nitrophenoxy)phenyl]-1,3-dithiolane?
The InChIKey is RPOSEMFSECFWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S2/c17-16(18)12-3-7-14(8-4-12)19-13-5-1-11(2-6-13)15-20-9-10-21-15/h1-8,15H,9-10H2.
What are the key properties of 2-[4-(4-nitrophenoxy)phenyl]-1,3-dithiolane?
2-[4-(4-nitrophenoxy)phenyl]-1,3-dithiolane has a molecular weight of 319.41 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenoxy)phenyl]-1,3-dithiolane is sourced from PubChem (CID 2799688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).