dimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane

C5H12NO5PS — CID 86583215

IUPACdimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane
SMILESCOP(=S)(OC)OC(C)C[N+](=O)[O-]
InChIInChI=1S/C5H12NO5PS/c1-5(4-6(7)8)11-12(13,9-2)10-3/h5H,4H2,1-3H3
InChIKeyCRNBNCFUKCWPPD-UHFFFAOYSA-N
MW229.19 g/mol
LogP1.19
Rot. Bonds6

About dimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane

dimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane (PubChem CID 86583215) has the molecular formula C5H12NO5PS and a molecular weight of 229.19 g/mol. Its IUPAC name is dimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namedimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane
PubChem CID86583215
Molecular FormulaC5H12NO5PS
Molecular Weight229.19 g/mol
Exact Mass229.02
IUPAC Namedimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane
SMILESCOP(=S)(OC)OC(C)C[N+](=O)[O-]
InChIInChI=1S/C5H12NO5PS/c1-5(4-6(7)8)11-12(13,9-2)10-3/h5H,4H2,1-3H3
InChIKeyCRNBNCFUKCWPPD-UHFFFAOYSA-N
XLogP1.19
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane?
The IUPAC name of dimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane (CID 86583215) is dimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for dimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane?
The canonical SMILES for dimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane is COP(=S)(OC)OC(C)C[N+](=O)[O-].
What is the InChIKey of dimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane?
The InChIKey is CRNBNCFUKCWPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12NO5PS/c1-5(4-6(7)8)11-12(13,9-2)10-3/h5H,4H2,1-3H3.
What are the key properties of dimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane?
dimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane has a molecular weight of 229.19 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxy-(1-nitropropan-2-yloxy)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 86583215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).