5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidin-2-amine

C7H13N2OPS — CID 89445741

IUPAC5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidin-2-amine
SMILESC#CC1CN(C)P(=S)(N(C)C)O1
InChIInChI=1S/C7H13N2OPS/c1-5-7-6-9(4)11(12,10-7)8(2)3/h1,7H,6H2,2-4H3
InChIKeyCHNKPHZKXAEPKF-UHFFFAOYSA-N
MW204.24 g/mol
LogP0.74
Rot. Bonds1

About 5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidin-2-amine

5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidin-2-amine (PubChem CID 89445741) has the molecular formula C7H13N2OPS and a molecular weight of 204.24 g/mol. Its IUPAC name is 5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidin-2-amine.

Molecular Properties

Compound Name5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidin-2-amine
PubChem CID89445741
Molecular FormulaC7H13N2OPS
Molecular Weight204.24 g/mol
Exact Mass204.05
IUPAC Name5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidin-2-amine
SMILESC#CC1CN(C)P(=S)(N(C)C)O1
InChIInChI=1S/C7H13N2OPS/c1-5-7-6-9(4)11(12,10-7)8(2)3/h1,7H,6H2,2-4H3
InChIKeyCHNKPHZKXAEPKF-UHFFFAOYSA-N
XLogP0.74
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 50.74
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 5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidin-2-amine?
The IUPAC name of 5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidin-2-amine (CID 89445741) is 5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidin-2-amine.
What is the SMILES notation for 5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidin-2-amine?
The canonical SMILES for 5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidin-2-amine is C#CC1CN(C)P(=S)(N(C)C)O1.
What is the InChIKey of 5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidin-2-amine?
The InChIKey is CHNKPHZKXAEPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2OPS/c1-5-7-6-9(4)11(12,10-7)8(2)3/h1,7H,6H2,2-4H3.
What are the key properties of 5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidin-2-amine?
5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidin-2-amine has a molecular weight of 204.24 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidin-2-amine is sourced from PubChem (CID 89445741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).