4-nitro-1,1-dioxothiolan-3-ol

C4H7NO5S — CID 4128839

IUPAC4-nitro-1,1-dioxothiolan-3-ol
SMILESO=[N+]([O-])C1CS(=O)(=O)CC1O
InChIInChI=1S/C4H7NO5S/c6-4-2-11(9,10)1-3(4)5(7)8/h3-4,6H,1-2H2
InChIKeyZJLQDEREPLWHPD-UHFFFAOYSA-N
MW181.17 g/mol
LogP-1.58
Rot. Bonds1

About 4-nitro-1,1-dioxothiolan-3-ol

4-nitro-1,1-dioxothiolan-3-ol (PubChem CID 4128839) has the molecular formula C4H7NO5S and a molecular weight of 181.17 g/mol. Its IUPAC name is 4-nitro-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-nitro-1,1-dioxothiolan-3-ol
PubChem CID4128839
Molecular FormulaC4H7NO5S
Molecular Weight181.17 g/mol
Exact Mass181.00
IUPAC Name4-nitro-1,1-dioxothiolan-3-ol
SMILESO=[N+]([O-])C1CS(=O)(=O)CC1O
InChIInChI=1S/C4H7NO5S/c6-4-2-11(9,10)1-3(4)5(7)8/h3-4,6H,1-2H2
InChIKeyZJLQDEREPLWHPD-UHFFFAOYSA-N
XLogP-1.58
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
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 4-nitro-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-nitro-1,1-dioxothiolan-3-ol (CID 4128839) is 4-nitro-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-nitro-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-nitro-1,1-dioxothiolan-3-ol is O=[N+]([O-])C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-nitro-1,1-dioxothiolan-3-ol?
The InChIKey is ZJLQDEREPLWHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO5S/c6-4-2-11(9,10)1-3(4)5(7)8/h3-4,6H,1-2H2.
What are the key properties of 4-nitro-1,1-dioxothiolan-3-ol?
4-nitro-1,1-dioxothiolan-3-ol has a molecular weight of 181.17 g/mol, XLogP of -1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 4128839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).