2-(2-nitrophenyl)-1,3-dithiane 1-oxide

C10H11NO3S2 — CID 134994350

IUPAC2-(2-nitrophenyl)-1,3-dithiane 1-oxide
SMILESO=[N+]([O-])c1ccccc1C1SCCCS1=O
InChIInChI=1S/C10H11NO3S2/c12-11(13)9-5-2-1-4-8(9)10-15-6-3-7-16(10)14/h1-2,4-5,10H,3,6-7H2
InChIKeyULEVJXVNPQSCTI-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.48
Rot. Bonds2

About 2-(2-nitrophenyl)-1,3-dithiane 1-oxide

2-(2-nitrophenyl)-1,3-dithiane 1-oxide (PubChem CID 134994350) has the molecular formula C10H11NO3S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name2-(2-nitrophenyl)-1,3-dithiane 1-oxide
PubChem CID134994350
Molecular FormulaC10H11NO3S2
Molecular Weight257.34 g/mol
Exact Mass257.02
IUPAC Name2-(2-nitrophenyl)-1,3-dithiane 1-oxide
SMILESO=[N+]([O-])c1ccccc1C1SCCCS1=O
InChIInChI=1S/C10H11NO3S2/c12-11(13)9-5-2-1-4-8(9)10-15-6-3-7-16(10)14/h1-2,4-5,10H,3,6-7H2
InChIKeyULEVJXVNPQSCTI-UHFFFAOYSA-N
XLogP2.48
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-nitrophenyl)-1,3-dithiane 1-oxide?
The IUPAC name of 2-(2-nitrophenyl)-1,3-dithiane 1-oxide (CID 134994350) is 2-(2-nitrophenyl)-1,3-dithiane 1-oxide.
What is the SMILES notation for 2-(2-nitrophenyl)-1,3-dithiane 1-oxide?
The canonical SMILES for 2-(2-nitrophenyl)-1,3-dithiane 1-oxide is O=[N+]([O-])c1ccccc1C1SCCCS1=O.
What is the InChIKey of 2-(2-nitrophenyl)-1,3-dithiane 1-oxide?
The InChIKey is ULEVJXVNPQSCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S2/c12-11(13)9-5-2-1-4-8(9)10-15-6-3-7-16(10)14/h1-2,4-5,10H,3,6-7H2.
What are the key properties of 2-(2-nitrophenyl)-1,3-dithiane 1-oxide?
2-(2-nitrophenyl)-1,3-dithiane 1-oxide has a molecular weight of 257.34 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-1,3-dithiane 1-oxide is sourced from PubChem (CID 134994350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).