tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane

C9H21O2PS3 — CID 25670

IUPACtert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
SMILESCCOP(=S)(OCC)SCSC(C)(C)C
InChIInChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3
InChIKeyXLNZEKHULJKQBA-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.51
Rot. Bonds7

About tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane

tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane (PubChem CID 25670) has the molecular formula C9H21O2PS3 and a molecular weight of 288.44 g/mol. Its IUPAC name is tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Nametert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
PubChem CID25670
Molecular FormulaC9H21O2PS3
Molecular Weight288.44 g/mol
Exact Mass288.04
IUPAC Nametert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
SMILESCCOP(=S)(OCC)SCSC(C)(C)C
InChIInChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3
InChIKeyXLNZEKHULJKQBA-UHFFFAOYSA-N
XLogP4.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane?
The IUPAC name of tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane (CID 25670) is tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane?
The canonical SMILES for tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane is CCOP(=S)(OCC)SCSC(C)(C)C.
What is the InChIKey of tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane?
The InChIKey is XLNZEKHULJKQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3.
What are the key properties of tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane?
tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane has a molecular weight of 288.44 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 25670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).