5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphosphinane

C7H11OPS2 — CID 89446210

IUPAC5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphosphinane
SMILESC#CC1CCP(=S)(OC)SC1
InChIInChI=1S/C7H11OPS2/c1-3-7-4-5-9(10,8-2)11-6-7/h1,7H,4-6H2,2H3
InChIKeyZGMBRINENGASFH-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.33
Rot. Bonds1

About 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphosphinane

5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphosphinane (PubChem CID 89446210) has the molecular formula C7H11OPS2 and a molecular weight of 206.27 g/mol. Its IUPAC name is 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphosphinane.

Molecular Properties

Compound Name5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphosphinane
PubChem CID89446210
Molecular FormulaC7H11OPS2
Molecular Weight206.27 g/mol
Exact Mass206.00
IUPAC Name5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphosphinane
SMILESC#CC1CCP(=S)(OC)SC1
InChIInChI=1S/C7H11OPS2/c1-3-7-4-5-9(10,8-2)11-6-7/h1,7H,4-6H2,2H3
InChIKeyZGMBRINENGASFH-UHFFFAOYSA-N
XLogP2.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphosphinane?
The IUPAC name of 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphosphinane (CID 89446210) is 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphosphinane.
What is the SMILES notation for 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphosphinane?
The canonical SMILES for 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphosphinane is C#CC1CCP(=S)(OC)SC1.
What is the InChIKey of 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphosphinane?
The InChIKey is ZGMBRINENGASFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11OPS2/c1-3-7-4-5-9(10,8-2)11-6-7/h1,7H,4-6H2,2H3.
What are the key properties of 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphosphinane?
5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphosphinane has a molecular weight of 206.27 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-methoxy-2-sulfanylidene-1,2λ5-thiaphosphinane is sourced from PubChem (CID 89446210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).