ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane

C12H19O2PS3 — CID 38988334

IUPACethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCS[P@@](=S)(OCC)Oc1ccc(SC)cc1
InChIInChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3/t15-/m0/s1
InChIKeyJXHJNEJVUNHLKO-HNNXBMFYSA-N
MW322.46 g/mol
LogP5.19
Rot. Bonds8

About ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane

ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane (PubChem CID 38988334) has the molecular formula C12H19O2PS3 and a molecular weight of 322.46 g/mol. Its IUPAC name is ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Nameethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane
PubChem CID38988334
Molecular FormulaC12H19O2PS3
Molecular Weight322.46 g/mol
Exact Mass322.03
IUPAC Nameethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCS[P@@](=S)(OCC)Oc1ccc(SC)cc1
InChIInChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3/t15-/m0/s1
InChIKeyJXHJNEJVUNHLKO-HNNXBMFYSA-N
XLogP5.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.46
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane?
The IUPAC name of ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane (CID 38988334) is ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane is CCCS[P@@](=S)(OCC)Oc1ccc(SC)cc1.
What is the InChIKey of ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane?
The InChIKey is JXHJNEJVUNHLKO-HNNXBMFYSA-N. The full InChI is InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3/t15-/m0/s1.
What are the key properties of ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane?
ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane has a molecular weight of 322.46 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 38988334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).