4-ethynyl-1-methyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-azaphospholidine

C7H12NPS2 — CID 89445789

IUPAC4-ethynyl-1-methyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-azaphospholidine
SMILESC#CC1CN(C)P(=S)(SC)C1
InChIInChI=1S/C7H12NPS2/c1-4-7-5-8(2)9(10,6-7)11-3/h1,7H,5-6H2,2-3H3
InChIKeyJMUYPIBRNOOQFQ-UHFFFAOYSA-N
MW205.29 g/mol
LogP1.85
Rot. Bonds1

About 4-ethynyl-1-methyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-azaphospholidine

4-ethynyl-1-methyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-azaphospholidine (PubChem CID 89445789) has the molecular formula C7H12NPS2 and a molecular weight of 205.29 g/mol. Its IUPAC name is 4-ethynyl-1-methyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-azaphospholidine.

Molecular Properties

Compound Name4-ethynyl-1-methyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-azaphospholidine
PubChem CID89445789
Molecular FormulaC7H12NPS2
Molecular Weight205.29 g/mol
Exact Mass205.01
IUPAC Name4-ethynyl-1-methyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-azaphospholidine
SMILESC#CC1CN(C)P(=S)(SC)C1
InChIInChI=1S/C7H12NPS2/c1-4-7-5-8(2)9(10,6-7)11-3/h1,7H,5-6H2,2-3H3
InChIKeyJMUYPIBRNOOQFQ-UHFFFAOYSA-N
XLogP1.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-methyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-azaphospholidine?
The IUPAC name of 4-ethynyl-1-methyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-azaphospholidine (CID 89445789) is 4-ethynyl-1-methyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-azaphospholidine.
What is the SMILES notation for 4-ethynyl-1-methyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-azaphospholidine?
The canonical SMILES for 4-ethynyl-1-methyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-azaphospholidine is C#CC1CN(C)P(=S)(SC)C1.
What is the InChIKey of 4-ethynyl-1-methyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-azaphospholidine?
The InChIKey is JMUYPIBRNOOQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NPS2/c1-4-7-5-8(2)9(10,6-7)11-3/h1,7H,5-6H2,2-3H3.
What are the key properties of 4-ethynyl-1-methyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-azaphospholidine?
4-ethynyl-1-methyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-azaphospholidine has a molecular weight of 205.29 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methyl-2-methylsulfanyl-2-sulfanylidene-1,2λ5-azaphospholidine is sourced from PubChem (CID 89445789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).