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

C15H21O2PS — CID 23266607

IUPAC[(1R,2R,4S,5R)-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)[P@@](=S)(c2ccccc2)C[C@@H]1C
InChIInChI=1S/C15H21O2PS/c1-11-10-18(19,14-7-5-4-6-8-14)12(2)9-15(11)17-13(3)16/h4-8,11-12,15H,9-10H2,1-3H3/t11-,12+,15-,18+/m0/s1
InChIKeyPHIWIOZDEOZOIN-ZQUVKOLYSA-N
MW296.37 g/mol
LogP3.15
Rot. Bonds2

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

[(1R,2R,4S,5R)-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate (PubChem CID 23266607) has the molecular formula C15H21O2PS and a molecular weight of 296.37 g/mol. Its IUPAC name is [(1R,2R,4S,5R)-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,5R)-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate
PubChem CID23266607
Molecular FormulaC15H21O2PS
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name[(1R,2R,4S,5R)-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)[P@@](=S)(c2ccccc2)C[C@@H]1C
InChIInChI=1S/C15H21O2PS/c1-11-10-18(19,14-7-5-4-6-8-14)12(2)9-15(11)17-13(3)16/h4-8,11-12,15H,9-10H2,1-3H3/t11-,12+,15-,18+/m0/s1
InChIKeyPHIWIOZDEOZOIN-ZQUVKOLYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,4R,5R)-2,5-dimethyl-1-phenyl-1-selanylidene-1λ5-phosphinan-4-yl] acetate
CID 25240773
[4-hydroxy-5-(hydroxymethyl)-1-oxo-1-phenyl-1λ5-phospholan-3-yl] acetate
CID 102145354
[(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate
CID 23265401
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
CID 10039969
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
[(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate
CID 11280349
[(2S,3R,5S)-2-methyl-5-(2-phenylsulfanylpropan-2-yl)oxolan-3-yl] acetate
CID 12014031
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
[(2R,3R,4S,6S)-3-methyl-2,6-diphenylselenan-4-yl] acetate
CID 12618580
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1S,2S)-2-(N-methylanilino)cyclohexyl] acetate
CID 100993508
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate;methane
CID 158693531

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R)-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate?
The IUPAC name of [(1R,2R,4S,5R)-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate (CID 23266607) is [(1R,2R,4S,5R)-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate.
What is the SMILES notation for [(1R,2R,4S,5R)-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate?
The canonical SMILES for [(1R,2R,4S,5R)-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate is CC(=O)O[C@H]1C[C@@H](C)[P@@](=S)(c2ccccc2)C[C@@H]1C.
What is the InChIKey of [(1R,2R,4S,5R)-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate?
The InChIKey is PHIWIOZDEOZOIN-ZQUVKOLYSA-N. The full InChI is InChI=1S/C15H21O2PS/c1-11-10-18(19,14-7-5-4-6-8-14)12(2)9-15(11)17-13(3)16/h4-8,11-12,15H,9-10H2,1-3H3/t11-,12+,15-,18+/m0/s1.
What are the key properties of [(1R,2R,4S,5R)-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate?
[(1R,2R,4S,5R)-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate has a molecular weight of 296.37 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 [(1R,2R,4S,5R)-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate is sourced from PubChem (CID 23266607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).