diethoxy-sulfanylidene-(2,3,3-trichlorooxan-2-yl)sulfanyl-lambda5-phosphane

C9H16Cl3O3PS2 — CID 3047552

IUPACdiethoxy-sulfanylidene-(2,3,3-trichlorooxan-2-yl)sulfanyl-lambda5-phosphane
SMILESCCOP(=S)(OCC)SC1(Cl)OCCCC1(Cl)Cl
InChIInChI=1S/C9H16Cl3O3PS2/c1-3-14-16(17,15-4-2)18-9(12)8(10,11)6-5-7-13-9/h3-7H2,1-2H3
InChIKeyHYKWCUAABJLLCQ-UHFFFAOYSA-N
MW373.69 g/mol
LogP4.89
Rot. Bonds6

About diethoxy-sulfanylidene-(2,3,3-trichlorooxan-2-yl)sulfanyl-lambda5-phosphane

diethoxy-sulfanylidene-(2,3,3-trichlorooxan-2-yl)sulfanyl-lambda5-phosphane (PubChem CID 3047552) has the molecular formula C9H16Cl3O3PS2 and a molecular weight of 373.69 g/mol. Its IUPAC name is diethoxy-sulfanylidene-(2,3,3-trichlorooxan-2-yl)sulfanyl-lambda5-phosphane.

Molecular Properties

Compound Namediethoxy-sulfanylidene-(2,3,3-trichlorooxan-2-yl)sulfanyl-lambda5-phosphane
PubChem CID3047552
Molecular FormulaC9H16Cl3O3PS2
Molecular Weight373.69 g/mol
Exact Mass371.93
IUPAC Namediethoxy-sulfanylidene-(2,3,3-trichlorooxan-2-yl)sulfanyl-lambda5-phosphane
SMILESCCOP(=S)(OCC)SC1(Cl)OCCCC1(Cl)Cl
InChIInChI=1S/C9H16Cl3O3PS2/c1-3-14-16(17,15-4-2)18-9(12)8(10,11)6-5-7-13-9/h3-7H2,1-2H3
InChIKeyHYKWCUAABJLLCQ-UHFFFAOYSA-N
XLogP4.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.69
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethoxy-sulfanylidene-(2,3,3-trichlorooxan-2-yl)sulfanyl-lambda5-phosphane?
The IUPAC name of diethoxy-sulfanylidene-(2,3,3-trichlorooxan-2-yl)sulfanyl-lambda5-phosphane (CID 3047552) is diethoxy-sulfanylidene-(2,3,3-trichlorooxan-2-yl)sulfanyl-lambda5-phosphane.
What is the SMILES notation for diethoxy-sulfanylidene-(2,3,3-trichlorooxan-2-yl)sulfanyl-lambda5-phosphane?
The canonical SMILES for diethoxy-sulfanylidene-(2,3,3-trichlorooxan-2-yl)sulfanyl-lambda5-phosphane is CCOP(=S)(OCC)SC1(Cl)OCCCC1(Cl)Cl.
What is the InChIKey of diethoxy-sulfanylidene-(2,3,3-trichlorooxan-2-yl)sulfanyl-lambda5-phosphane?
The InChIKey is HYKWCUAABJLLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl3O3PS2/c1-3-14-16(17,15-4-2)18-9(12)8(10,11)6-5-7-13-9/h3-7H2,1-2H3.
What are the key properties of diethoxy-sulfanylidene-(2,3,3-trichlorooxan-2-yl)sulfanyl-lambda5-phosphane?
diethoxy-sulfanylidene-(2,3,3-trichlorooxan-2-yl)sulfanyl-lambda5-phosphane has a molecular weight of 373.69 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-sulfanylidene-(2,3,3-trichlorooxan-2-yl)sulfanyl-lambda5-phosphane is sourced from PubChem (CID 3047552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).