CID 70504295

C10H14Cl2NO2PSSi — CID 70504295

IUPAC—
SMILESCOP(=S)(NC(C)C)Oc1ccc(Cl)cc1Cl.[Si]
InChIInChI=1S/C10H14Cl2NO2PS.Si/c1-7(2)13-16(17,14-3)15-10-5-4-8(11)6-9(10)12;/h4-7H,1-3H3,(H,13,17);
InChIKeyBKVUWUYNSHPFLD-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.86
Rot. Bonds5

About CID 70504295

CID 70504295 (PubChem CID 70504295) has the molecular formula C10H14Cl2NO2PSSi and a molecular weight of 342.26 g/mol.

Molecular Properties

Compound NameCID 70504295
PubChem CID70504295
Molecular FormulaC10H14Cl2NO2PSSi
Molecular Weight342.26 g/mol
Exact Mass340.96
IUPAC Name—
SMILESCOP(=S)(NC(C)C)Oc1ccc(Cl)cc1Cl.[Si]
InChIInChI=1S/C10H14Cl2NO2PS.Si/c1-7(2)13-16(17,14-3)15-10-5-4-8(11)6-9(10)12;/h4-7H,1-3H3,(H,13,17);
InChIKeyBKVUWUYNSHPFLD-UHFFFAOYSA-N
XLogP3.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 70504295?
The IUPAC name of CID 70504295 (CID 70504295) is not available.
What is the SMILES notation for CID 70504295?
The canonical SMILES for CID 70504295 is COP(=S)(NC(C)C)Oc1ccc(Cl)cc1Cl.[Si].
What is the InChIKey of CID 70504295?
The InChIKey is BKVUWUYNSHPFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2NO2PS.Si/c1-7(2)13-16(17,14-3)15-10-5-4-8(11)6-9(10)12;/h4-7H,1-3H3,(H,13,17);.
What are the key properties of CID 70504295?
CID 70504295 has a molecular weight of 342.26 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70504295 is sourced from PubChem (CID 70504295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).