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

C6H11N2OPS — CID 89442148

IUPAC4-ethynyl-2-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
SMILESC#CC1CN(C)P(O)(=S)N1C
InChIInChI=1S/C6H11N2OPS/c1-4-6-5-7(2)10(9,11)8(6)3/h1,6H,5H2,2-3H3,(H,9,11)
InChIKeyVSHFJDCCUDLBBH-UHFFFAOYSA-N
MW190.21 g/mol
LogP0.08
Rot. Bonds

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

4-ethynyl-2-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine (PubChem CID 89442148) has the molecular formula C6H11N2OPS and a molecular weight of 190.21 g/mol. Its IUPAC name is 4-ethynyl-2-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine.

Molecular Properties

Compound Name4-ethynyl-2-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
PubChem CID89442148
Molecular FormulaC6H11N2OPS
Molecular Weight190.21 g/mol
Exact Mass190.03
IUPAC Name4-ethynyl-2-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
SMILESC#CC1CN(C)P(O)(=S)N1C
InChIInChI=1S/C6H11N2OPS/c1-4-6-5-7(2)10(9,11)8(6)3/h1,6H,5H2,2-3H3,(H,9,11)
InChIKeyVSHFJDCCUDLBBH-UHFFFAOYSA-N
XLogP0.08
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 50.08
H-Bond Donors ≤ 51
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-ethynyl-2-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
The IUPAC name of 4-ethynyl-2-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine (CID 89442148) is 4-ethynyl-2-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine.
What is the SMILES notation for 4-ethynyl-2-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
The canonical SMILES for 4-ethynyl-2-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine is C#CC1CN(C)P(O)(=S)N1C.
What is the InChIKey of 4-ethynyl-2-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
The InChIKey is VSHFJDCCUDLBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2OPS/c1-4-6-5-7(2)10(9,11)8(6)3/h1,6H,5H2,2-3H3,(H,9,11).
What are the key properties of 4-ethynyl-2-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
4-ethynyl-2-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine has a molecular weight of 190.21 g/mol, XLogP of 0.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine is sourced from PubChem (CID 89442148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).