(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) ethanedithioate

C7H13O2PS3 — CID 101084344

IUPAC(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) ethanedithioate
SMILESCC(=S)SP1(=S)OCC(C)(C)CO1
InChIInChI=1S/C7H13O2PS3/c1-6(11)13-10(12)8-4-7(2,3)5-9-10/h4-5H2,1-3H3
InChIKeyZKSYHILKFQFVDZ-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.36
Rot. Bonds1

About (5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) ethanedithioate

(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) ethanedithioate (PubChem CID 101084344) has the molecular formula C7H13O2PS3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) ethanedithioate.

Molecular Properties

Compound Name(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) ethanedithioate
PubChem CID101084344
Molecular FormulaC7H13O2PS3
Molecular Weight256.35 g/mol
Exact Mass255.98
IUPAC Name(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) ethanedithioate
SMILESCC(=S)SP1(=S)OCC(C)(C)CO1
InChIInChI=1S/C7H13O2PS3/c1-6(11)13-10(12)8-4-7(2,3)5-9-10/h4-5H2,1-3H3
InChIKeyZKSYHILKFQFVDZ-UHFFFAOYSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) ethanedithioate?
The IUPAC name of (5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) ethanedithioate (CID 101084344) is (5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) ethanedithioate.
What is the SMILES notation for (5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) ethanedithioate?
The canonical SMILES for (5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) ethanedithioate is CC(=S)SP1(=S)OCC(C)(C)CO1.
What is the InChIKey of (5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) ethanedithioate?
The InChIKey is ZKSYHILKFQFVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O2PS3/c1-6(11)13-10(12)8-4-7(2,3)5-9-10/h4-5H2,1-3H3.
What are the key properties of (5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) ethanedithioate?
(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) ethanedithioate has a molecular weight of 256.35 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) ethanedithioate is sourced from PubChem (CID 101084344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).