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

C10H19O2PS3 — CID 11472056

IUPAC(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 2,2-dimethylpropanedithioate
SMILESCC1(C)COP(=S)(SC(=S)C(C)(C)C)OC1
InChIInChI=1S/C10H19O2PS3/c1-9(2,3)8(14)16-13(15)11-6-10(4,5)7-12-13/h6-7H2,1-5H3
InChIKeyPQYYHMRWCHLIIQ-UHFFFAOYSA-N
MW298.44 g/mol
LogP4.39
Rot. Bonds1

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

(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 2,2-dimethylpropanedithioate (PubChem CID 11472056) has the molecular formula C10H19O2PS3 and a molecular weight of 298.44 g/mol. Its IUPAC name is (5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 2,2-dimethylpropanedithioate.

Molecular Properties

Compound Name(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 2,2-dimethylpropanedithioate
PubChem CID11472056
Molecular FormulaC10H19O2PS3
Molecular Weight298.44 g/mol
Exact Mass298.03
IUPAC Name(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 2,2-dimethylpropanedithioate
SMILESCC1(C)COP(=S)(SC(=S)C(C)(C)C)OC1
InChIInChI=1S/C10H19O2PS3/c1-9(2,3)8(14)16-13(15)11-6-10(4,5)7-12-13/h6-7H2,1-5H3
InChIKeyPQYYHMRWCHLIIQ-UHFFFAOYSA-N
XLogP4.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 54.39
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) 2,2-dimethylpropanedithioate?
The IUPAC name of (5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 2,2-dimethylpropanedithioate (CID 11472056) is (5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 2,2-dimethylpropanedithioate.
What is the SMILES notation for (5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 2,2-dimethylpropanedithioate?
The canonical SMILES for (5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 2,2-dimethylpropanedithioate is CC1(C)COP(=S)(SC(=S)C(C)(C)C)OC1.
What is the InChIKey of (5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 2,2-dimethylpropanedithioate?
The InChIKey is PQYYHMRWCHLIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O2PS3/c1-9(2,3)8(14)16-13(15)11-6-10(4,5)7-12-13/h6-7H2,1-5H3.
What are the key properties of (5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 2,2-dimethylpropanedithioate?
(5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 2,2-dimethylpropanedithioate has a molecular weight of 298.44 g/mol, XLogP of 4.39, 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) 2,2-dimethylpropanedithioate is sourced from PubChem (CID 11472056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).