4-ethynyl-2-methoxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine

C7H13N2OPS — CID 88889595

IUPAC4-ethynyl-2-methoxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
SMILESC#CC1CN(C)P(=S)(OC)N1C
InChIInChI=1S/C7H13N2OPS/c1-5-7-6-8(2)11(12,10-4)9(7)3/h1,7H,6H2,2-4H3
InChIKeyWKXMKIMONWAOQF-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.74
Rot. Bonds1

About 4-ethynyl-2-methoxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine

4-ethynyl-2-methoxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine (PubChem CID 88889595) has the molecular formula C7H13N2OPS and a molecular weight of 204.23 g/mol. Its IUPAC name is 4-ethynyl-2-methoxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine.

Molecular Properties

Compound Name4-ethynyl-2-methoxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
PubChem CID88889595
Molecular FormulaC7H13N2OPS
Molecular Weight204.23 g/mol
Exact Mass204.05
IUPAC Name4-ethynyl-2-methoxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
SMILESC#CC1CN(C)P(=S)(OC)N1C
InChIInChI=1S/C7H13N2OPS/c1-5-7-6-8(2)11(12,10-4)9(7)3/h1,7H,6H2,2-4H3
InChIKeyWKXMKIMONWAOQF-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 ≤ 500204.23
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 4-ethynyl-2-methoxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
The IUPAC name of 4-ethynyl-2-methoxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine (CID 88889595) is 4-ethynyl-2-methoxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine.
What is the SMILES notation for 4-ethynyl-2-methoxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
The canonical SMILES for 4-ethynyl-2-methoxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine is C#CC1CN(C)P(=S)(OC)N1C.
What is the InChIKey of 4-ethynyl-2-methoxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
The InChIKey is WKXMKIMONWAOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2OPS/c1-5-7-6-8(2)11(12,10-4)9(7)3/h1,7H,6H2,2-4H3.
What are the key properties of 4-ethynyl-2-methoxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
4-ethynyl-2-methoxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine has a molecular weight of 204.23 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 4-ethynyl-2-methoxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine is sourced from PubChem (CID 88889595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).