4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-dithiaphospholane

C5H7OPS3 — CID 89445799

IUPAC4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-dithiaphospholane
SMILESC#CC1CSP(=S)(OC)S1
InChIInChI=1S/C5H7OPS3/c1-3-5-4-9-7(8,6-2)10-5/h1,5H,4H2,2H3
InChIKeyMYHMTARHUUMZRI-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.34
Rot. Bonds1

About 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-dithiaphospholane

4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-dithiaphospholane (PubChem CID 89445799) has the molecular formula C5H7OPS3 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-dithiaphospholane.

Molecular Properties

Compound Name4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-dithiaphospholane
PubChem CID89445799
Molecular FormulaC5H7OPS3
Molecular Weight210.28 g/mol
Exact Mass209.94
IUPAC Name4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-dithiaphospholane
SMILESC#CC1CSP(=S)(OC)S1
InChIInChI=1S/C5H7OPS3/c1-3-5-4-9-7(8,6-2)10-5/h1,5H,4H2,2H3
InChIKeyMYHMTARHUUMZRI-UHFFFAOYSA-N
XLogP2.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-dithiaphospholane?
The IUPAC name of 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-dithiaphospholane (CID 89445799) is 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-dithiaphospholane.
What is the SMILES notation for 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-dithiaphospholane?
The canonical SMILES for 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-dithiaphospholane is C#CC1CSP(=S)(OC)S1.
What is the InChIKey of 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-dithiaphospholane?
The InChIKey is MYHMTARHUUMZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7OPS3/c1-3-5-4-9-7(8,6-2)10-5/h1,5H,4H2,2H3.
What are the key properties of 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-dithiaphospholane?
4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-dithiaphospholane has a molecular weight of 210.28 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-dithiaphospholane is sourced from PubChem (CID 89445799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).