S-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl) ethanethioate

C7H13O3PS2 — CID 14922859

IUPACS-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl) ethanethioate
SMILESCC(=O)SP1(=S)OCC(C)(C)CO1
InChIInChI=1S/C7H13O3PS2/c1-6(8)13-11(12)9-4-7(2,3)5-10-11/h4-5H2,1-3H3
InChIKeyFZLAPLBYYDQZCQ-UHFFFAOYSA-N
MW240.29 g/mol
LogP2.56
Rot. Bonds1

About S-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl) ethanethioate

S-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl) ethanethioate (PubChem CID 14922859) has the molecular formula C7H13O3PS2 and a molecular weight of 240.29 g/mol. Its IUPAC name is S-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl) ethanethioate
PubChem CID14922859
Molecular FormulaC7H13O3PS2
Molecular Weight240.29 g/mol
Exact Mass240.00
IUPAC NameS-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl) ethanethioate
SMILESCC(=O)SP1(=S)OCC(C)(C)CO1
InChIInChI=1S/C7H13O3PS2/c1-6(8)13-11(12)9-4-7(2,3)5-10-11/h4-5H2,1-3H3
InChIKeyFZLAPLBYYDQZCQ-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl) ethanethioate?
The IUPAC name of S-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl) ethanethioate (CID 14922859) is S-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl) ethanethioate.
What is the SMILES notation for S-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl) ethanethioate?
The canonical SMILES for S-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl) ethanethioate is CC(=O)SP1(=S)OCC(C)(C)CO1.
What is the InChIKey of S-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl) ethanethioate?
The InChIKey is FZLAPLBYYDQZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O3PS2/c1-6(8)13-11(12)9-4-7(2,3)5-10-11/h4-5H2,1-3H3.
What are the key properties of S-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl) ethanethioate?
S-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl) ethanethioate has a molecular weight of 240.29 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5,5-dimethyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl) ethanethioate is sourced from PubChem (CID 14922859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).