(2,2-dichlorocyclopropyl)methoxy-hydroxy-methylperoxy-sulfanylidene-λ5-phosphane

C5H9Cl2O4PS — CID 172730744

IUPAC(2,2-dichlorocyclopropyl)methoxy-hydroxy-methylperoxy-sulfanylidene-λ5-phosphane
SMILESCOOP(O)(=S)OCC1CC1(Cl)Cl
InChIInChI=1S/C5H9Cl2O4PS/c1-9-11-12(8,13)10-3-4-2-5(4,6)7/h4H,2-3H2,1H3,(H,8,13)
InChIKeyHTKWLVOSSPXRPF-UHFFFAOYSA-N
MW267.07 g/mol
LogP1.99
Rot. Bonds5

About (2,2-dichlorocyclopropyl)methoxy-hydroxy-methylperoxy-sulfanylidene-λ5-phosphane

(2,2-dichlorocyclopropyl)methoxy-hydroxy-methylperoxy-sulfanylidene-λ5-phosphane (PubChem CID 172730744) has the molecular formula C5H9Cl2O4PS and a molecular weight of 267.07 g/mol. Its IUPAC name is (2,2-dichlorocyclopropyl)methoxy-hydroxy-methylperoxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name(2,2-dichlorocyclopropyl)methoxy-hydroxy-methylperoxy-sulfanylidene-λ5-phosphane
PubChem CID172730744
Molecular FormulaC5H9Cl2O4PS
Molecular Weight267.07 g/mol
Exact Mass265.93
IUPAC Name(2,2-dichlorocyclopropyl)methoxy-hydroxy-methylperoxy-sulfanylidene-λ5-phosphane
SMILESCOOP(O)(=S)OCC1CC1(Cl)Cl
InChIInChI=1S/C5H9Cl2O4PS/c1-9-11-12(8,13)10-3-4-2-5(4,6)7/h4H,2-3H2,1H3,(H,8,13)
InChIKeyHTKWLVOSSPXRPF-UHFFFAOYSA-N
XLogP1.99
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.07
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dichlorocyclopropyl)methoxy-hydroxy-methylperoxy-sulfanylidene-λ5-phosphane?
The IUPAC name of (2,2-dichlorocyclopropyl)methoxy-hydroxy-methylperoxy-sulfanylidene-λ5-phosphane (CID 172730744) is (2,2-dichlorocyclopropyl)methoxy-hydroxy-methylperoxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for (2,2-dichlorocyclopropyl)methoxy-hydroxy-methylperoxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for (2,2-dichlorocyclopropyl)methoxy-hydroxy-methylperoxy-sulfanylidene-λ5-phosphane is COOP(O)(=S)OCC1CC1(Cl)Cl.
What is the InChIKey of (2,2-dichlorocyclopropyl)methoxy-hydroxy-methylperoxy-sulfanylidene-λ5-phosphane?
The InChIKey is HTKWLVOSSPXRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl2O4PS/c1-9-11-12(8,13)10-3-4-2-5(4,6)7/h4H,2-3H2,1H3,(H,8,13).
What are the key properties of (2,2-dichlorocyclopropyl)methoxy-hydroxy-methylperoxy-sulfanylidene-λ5-phosphane?
(2,2-dichlorocyclopropyl)methoxy-hydroxy-methylperoxy-sulfanylidene-λ5-phosphane has a molecular weight of 267.07 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichlorocyclopropyl)methoxy-hydroxy-methylperoxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 172730744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).