4,5-diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine

C9H13N2PS — CID 89441970

IUPAC4,5-diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
SMILESC#CC1C(C#C)N(C)P(C)(=S)N1C
InChIInChI=1S/C9H13N2PS/c1-6-8-9(7-2)11(4)12(5,13)10(8)3/h1-2,8-9H,3-5H3
InChIKeyFJHVUYSQSYCFOY-UHFFFAOYSA-N
MW212.26 g/mol
LogP0.81
Rot. Bonds

About 4,5-diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine

4,5-diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine (PubChem CID 89441970) has the molecular formula C9H13N2PS and a molecular weight of 212.26 g/mol. Its IUPAC name is 4,5-diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine.

Molecular Properties

Compound Name4,5-diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
PubChem CID89441970
Molecular FormulaC9H13N2PS
Molecular Weight212.26 g/mol
Exact Mass212.05
IUPAC Name4,5-diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
SMILESC#CC1C(C#C)N(C)P(C)(=S)N1C
InChIInChI=1S/C9H13N2PS/c1-6-8-9(7-2)11(4)12(5,13)10(8)3/h1-2,8-9H,3-5H3
InChIKeyFJHVUYSQSYCFOY-UHFFFAOYSA-N
XLogP0.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4,5-diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
The IUPAC name of 4,5-diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine (CID 89441970) is 4,5-diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine.
What is the SMILES notation for 4,5-diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
The canonical SMILES for 4,5-diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine is C#CC1C(C#C)N(C)P(C)(=S)N1C.
What is the InChIKey of 4,5-diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
The InChIKey is FJHVUYSQSYCFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2PS/c1-6-8-9(7-2)11(4)12(5,13)10(8)3/h1-2,8-9H,3-5H3.
What are the key properties of 4,5-diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
4,5-diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine has a molecular weight of 212.26 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-1,2,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine is sourced from PubChem (CID 89441970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).