3-ethynyl-1-methylsulfanyl-1-sulfanylidene-1λ5-phosphinane

C8H13PS2 — CID 89445878

IUPAC3-ethynyl-1-methylsulfanyl-1-sulfanylidene-1λ5-phosphinane
SMILESC#CC1CCCP(=S)(SC)C1
InChIInChI=1S/C8H13PS2/c1-3-8-5-4-6-9(10,7-8)11-2/h1,8H,4-7H2,2H3
InChIKeyMVSAUMXAVXWMLM-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.79
Rot. Bonds1

About 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-1λ5-phosphinane

3-ethynyl-1-methylsulfanyl-1-sulfanylidene-1λ5-phosphinane (PubChem CID 89445878) has the molecular formula C8H13PS2 and a molecular weight of 204.30 g/mol. Its IUPAC name is 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-1λ5-phosphinane.

Molecular Properties

Compound Name3-ethynyl-1-methylsulfanyl-1-sulfanylidene-1λ5-phosphinane
PubChem CID89445878
Molecular FormulaC8H13PS2
Molecular Weight204.30 g/mol
Exact Mass204.02
IUPAC Name3-ethynyl-1-methylsulfanyl-1-sulfanylidene-1λ5-phosphinane
SMILESC#CC1CCCP(=S)(SC)C1
InChIInChI=1S/C8H13PS2/c1-3-8-5-4-6-9(10,7-8)11-2/h1,8H,4-7H2,2H3
InChIKeyMVSAUMXAVXWMLM-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.79
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

3-Ethynyl-1-methylsulfanyl-1lambda5-phosphinane 1-oxide
CID 89445852
3-Ethynyl-1-methyl-1-sulfanylidene-1lambda5-phosphinane
CID 89445938
4-Ethynyl-1-methylsulfanyl-1-sulfanylidene-1lambda5-phosphinane
CID 89446035
3-Ethynyl-1-methylphosphinane
CID 89703449

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-1λ5-phosphinane?
The IUPAC name of 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-1λ5-phosphinane (CID 89445878) is 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-1λ5-phosphinane.
What is the SMILES notation for 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-1λ5-phosphinane?
The canonical SMILES for 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-1λ5-phosphinane is C#CC1CCCP(=S)(SC)C1.
What is the InChIKey of 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-1λ5-phosphinane?
The InChIKey is MVSAUMXAVXWMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13PS2/c1-3-8-5-4-6-9(10,7-8)11-2/h1,8H,4-7H2,2H3.
What are the key properties of 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-1λ5-phosphinane?
3-ethynyl-1-methylsulfanyl-1-sulfanylidene-1λ5-phosphinane has a molecular weight of 204.30 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-methylsulfanyl-1-sulfanylidene-1λ5-phosphinane is sourced from PubChem (CID 89445878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).