6-nitrooxathiane

C4H7NO3S — CID 142632635

IUPAC6-nitrooxathiane
SMILESO=[N+]([O-])C1CCCSO1
InChIInChI=1S/C4H7NO3S/c6-5(7)4-2-1-3-9-8-4/h4H,1-3H2
InChIKeyUECNZXRJXJRGSX-UHFFFAOYSA-N
MW149.17 g/mol
LogP1.05
Rot. Bonds1

About 6-nitrooxathiane

6-nitrooxathiane (PubChem CID 142632635) has the molecular formula C4H7NO3S and a molecular weight of 149.17 g/mol. Its IUPAC name is 6-nitrooxathiane.

Molecular Properties

Compound Name6-nitrooxathiane
PubChem CID142632635
Molecular FormulaC4H7NO3S
Molecular Weight149.17 g/mol
Exact Mass149.01
IUPAC Name6-nitrooxathiane
SMILESO=[N+]([O-])C1CCCSO1
InChIInChI=1S/C4H7NO3S/c6-5(7)4-2-1-3-9-8-4/h4H,1-3H2
InChIKeyUECNZXRJXJRGSX-UHFFFAOYSA-N
XLogP1.05
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 51.05
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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitrooxathiane?
The IUPAC name of 6-nitrooxathiane (CID 142632635) is 6-nitrooxathiane.
What is the SMILES notation for 6-nitrooxathiane?
The canonical SMILES for 6-nitrooxathiane is O=[N+]([O-])C1CCCSO1.
What is the InChIKey of 6-nitrooxathiane?
The InChIKey is UECNZXRJXJRGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3S/c6-5(7)4-2-1-3-9-8-4/h4H,1-3H2.
What are the key properties of 6-nitrooxathiane?
6-nitrooxathiane has a molecular weight of 149.17 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrooxathiane is sourced from PubChem (CID 142632635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).