tert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane

C9H21O3PS3 — CID 25355

IUPACtert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
SMILESCCOP(=S)(OCC)SCS(=O)C(C)(C)C
InChIInChI=1S/C9H21O3PS3/c1-6-11-13(14,12-7-2)15-8-16(10)9(3,4)5/h6-8H2,1-5H3
InChIKeyKKOYBOFPUBHPFO-UHFFFAOYSA-N
MW304.44 g/mol
LogP3.52
Rot. Bonds7

About tert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane

tert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane (PubChem CID 25355) has the molecular formula C9H21O3PS3 and a molecular weight of 304.44 g/mol. Its IUPAC name is tert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Nametert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
PubChem CID25355
Molecular FormulaC9H21O3PS3
Molecular Weight304.44 g/mol
Exact Mass304.04
IUPAC Nametert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
SMILESCCOP(=S)(OCC)SCS(=O)C(C)(C)C
InChIInChI=1S/C9H21O3PS3/c1-6-11-13(14,12-7-2)15-8-16(10)9(3,4)5/h6-8H2,1-5H3
InChIKeyKKOYBOFPUBHPFO-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 53.52
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 tert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane?
The IUPAC name of tert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane (CID 25355) is tert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for tert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane?
The canonical SMILES for tert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane is CCOP(=S)(OCC)SCS(=O)C(C)(C)C.
What is the InChIKey of tert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane?
The InChIKey is KKOYBOFPUBHPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O3PS3/c1-6-11-13(14,12-7-2)15-8-16(10)9(3,4)5/h6-8H2,1-5H3.
What are the key properties of tert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane?
tert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane has a molecular weight of 304.44 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 25355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).