4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphosphinane

C7H11OPS — CID 89445932

IUPAC4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphosphinane
SMILESC#CC1CCOP(C)(=S)C1
InChIInChI=1S/C7H11OPS/c1-3-7-4-5-8-9(2,10)6-7/h1,7H,4-6H2,2H3
InChIKeyMNJDFQCQGVXTSZ-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.68
Rot. Bonds

About 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphosphinane

4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphosphinane (PubChem CID 89445932) has the molecular formula C7H11OPS and a molecular weight of 174.20 g/mol. Its IUPAC name is 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphosphinane.

Molecular Properties

Compound Name4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphosphinane
PubChem CID89445932
Molecular FormulaC7H11OPS
Molecular Weight174.20 g/mol
Exact Mass174.03
IUPAC Name4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphosphinane
SMILESC#CC1CCOP(C)(=S)C1
InChIInChI=1S/C7H11OPS/c1-3-7-4-5-8-9(2,10)6-7/h1,7H,4-6H2,2H3
InChIKeyMNJDFQCQGVXTSZ-UHFFFAOYSA-N
XLogP1.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Ethynyl-2-methoxy-2-sulfanylidene-1,2lambda5-oxaphosphinane
CID 88889655
5-Ethynyl-2-methylsulfanyl-2-sulfanylidene-1,2lambda5-oxaphosphinane
CID 88889662
4-Ethynyl-2-methylsulfanyl-2-sulfanylidene-1,2lambda5-oxaphosphinane
CID 89445877
4-Ethynyl-2-methyl-1,2lambda5-oxaphosphinane 2-oxide
CID 89446036
4-Ethynyl-2-methoxy-2-sulfanylidene-1,2lambda5-oxaphosphinane
CID 89446045
5-Ethynyl-2-methyl-1,2lambda5-oxaphosphinane 2-oxide
CID 89446068
5-Ethynyl-2-methyl-2-sulfanylidene-1,2lambda5-oxaphosphinane
CID 89446134
4-Ethynyloxaphosphinane
CID 89703452
4-Ethynyl-2-hydroxy-2-methyloxaphosphinan-2-ium
CID 89703457

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphosphinane?
The IUPAC name of 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphosphinane (CID 89445932) is 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphosphinane.
What is the SMILES notation for 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphosphinane?
The canonical SMILES for 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphosphinane is C#CC1CCOP(C)(=S)C1.
What is the InChIKey of 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphosphinane?
The InChIKey is MNJDFQCQGVXTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11OPS/c1-3-7-4-5-8-9(2,10)6-7/h1,7H,4-6H2,2H3.
What are the key properties of 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphosphinane?
4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphosphinane has a molecular weight of 174.20 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methyl-2-sulfanylidene-1,2λ5-oxaphosphinane is sourced from PubChem (CID 89445932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).