[(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate

C17H21O2PS — CID 23265401

IUPAC[(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate
SMILESC#C[C@]1(OC(C)=O)C[C@@H](C)[P@](=S)(c2ccccc2)C[C@@H]1C
InChIInChI=1S/C17H21O2PS/c1-5-17(19-15(4)18)11-14(3)20(21,12-13(17)2)16-9-7-6-8-10-16/h1,6-10,13-14H,11-12H2,2-4H3/t13-,14+,17-,20-/m0/s1
InChIKeyNARDARDBIKPLKD-ACNBBOPNSA-N
MW320.39 g/mol
LogP3.15
Rot. Bonds2

About [(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate

[(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate (PubChem CID 23265401) has the molecular formula C17H21O2PS and a molecular weight of 320.39 g/mol. Its IUPAC name is [(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate
PubChem CID23265401
Molecular FormulaC17H21O2PS
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name[(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate
SMILESC#C[C@]1(OC(C)=O)C[C@@H](C)[P@](=S)(c2ccccc2)C[C@@H]1C
InChIInChI=1S/C17H21O2PS/c1-5-17(19-15(4)18)11-14(3)20(21,12-13(17)2)16-9-7-6-8-10-16/h1,6-10,13-14H,11-12H2,2-4H3/t13-,14+,17-,20-/m0/s1
InChIKeyNARDARDBIKPLKD-ACNBBOPNSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate?
The IUPAC name of [(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate (CID 23265401) is [(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate.
What is the SMILES notation for [(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate?
The canonical SMILES for [(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate is C#C[C@]1(OC(C)=O)C[C@@H](C)[P@](=S)(c2ccccc2)C[C@@H]1C.
What is the InChIKey of [(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate?
The InChIKey is NARDARDBIKPLKD-ACNBBOPNSA-N. The full InChI is InChI=1S/C17H21O2PS/c1-5-17(19-15(4)18)11-14(3)20(21,12-13(17)2)16-9-7-6-8-10-16/h1,6-10,13-14H,11-12H2,2-4H3/t13-,14+,17-,20-/m0/s1.
What are the key properties of [(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate?
[(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate has a molecular weight of 320.39 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate is sourced from PubChem (CID 23265401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).