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

C6H9O2PS2 — CID 89445994

IUPAC4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane
SMILESC#CC1CCOP(=S)(OC)S1
InChIInChI=1S/C6H9O2PS2/c1-3-6-4-5-8-9(10,7-2)11-6/h1,6H,4-5H2,2H3
InChIKeyLJOHDGKQZCOMKZ-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.01
Rot. Bonds1

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

4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane (PubChem CID 89445994) has the molecular formula C6H9O2PS2 and a molecular weight of 208.24 g/mol. Its IUPAC name is 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane.

Molecular Properties

Compound Name4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane
PubChem CID89445994
Molecular FormulaC6H9O2PS2
Molecular Weight208.24 g/mol
Exact Mass207.98
IUPAC Name4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane
SMILESC#CC1CCOP(=S)(OC)S1
InChIInChI=1S/C6H9O2PS2/c1-3-6-4-5-8-9(10,7-2)11-6/h1,6H,4-5H2,2H3
InChIKeyLJOHDGKQZCOMKZ-UHFFFAOYSA-N
XLogP2.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.01
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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Related Compounds

Diethoxy-prop-2-ynylsulfanyl-sulfanylidene-lambda5-phosphane
CID 13201873
4-Ethynyl-2-methyl-1,3,2lambda5-oxathiaphosphinane 2-oxide
CID 88889732
4-Ethynyl-2-methyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphinane
CID 88889934
6-Ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphinane
CID 89441614
4-Ethynyl-2-methoxy-1,3,2lambda5-dithiaphosphinane 2-oxide
CID 89442000
4-Ethynyl-2-methoxy-1,3,2lambda5-oxathiaphosphinane 2-oxide
CID 89442007
4-Ethynyl-2-sulfanylidene-1,3,2-oxathiaphosphinan-2-ium
CID 89442278
4-Ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphinane
CID 89442288
4-Ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2lambda5-dioxaphosphinane
CID 89445926
4-Ethynyl-2-methylsulfanyl-1,3,2lambda5-oxathiaphosphinane 2-oxide
CID 89446030
6-Ethynyl-2-methylsulfanyl-1,3,2lambda5-oxathiaphosphinane 2-oxide
CID 89446031
5-Ethynyl-2-methoxy-2-sulfanylidene-1,3,2lambda5-oxathiaphosphinane
CID 89446037

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane?
The IUPAC name of 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane (CID 89445994) is 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane.
What is the SMILES notation for 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane?
The canonical SMILES for 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane is C#CC1CCOP(=S)(OC)S1.
What is the InChIKey of 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane?
The InChIKey is LJOHDGKQZCOMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O2PS2/c1-3-6-4-5-8-9(10,7-2)11-6/h1,6H,4-5H2,2H3.
What are the key properties of 4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane?
4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane has a molecular weight of 208.24 g/mol, XLogP of 2.01, 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-oxathiaphosphinane is sourced from PubChem (CID 89445994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).