(1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol

C15H19OPS — CID 12602535

IUPAC(1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol
SMILESC#C[C@@]1(O)C[C@@H](C)[P@@](=S)(c2ccccc2)C[C@@H]1C
InChIInChI=1S/C15H19OPS/c1-4-15(16)10-13(3)17(18,11-12(15)2)14-8-6-5-7-9-14/h1,5-9,12-13,16H,10-11H2,2-3H3/t12-,13+,15+,17+/m0/s1
InChIKeyFSSILIJHVYHJBV-TZDHZFECSA-N
MW278.36 g/mol
LogP2.58
Rot. Bonds1

About (1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol

(1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol (PubChem CID 12602535) has the molecular formula C15H19OPS and a molecular weight of 278.36 g/mol. Its IUPAC name is (1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol.

Molecular Properties

Compound Name(1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol
PubChem CID12602535
Molecular FormulaC15H19OPS
Molecular Weight278.36 g/mol
Exact Mass278.09
IUPAC Name(1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol
SMILESC#C[C@@]1(O)C[C@@H](C)[P@@](=S)(c2ccccc2)C[C@@H]1C
InChIInChI=1S/C15H19OPS/c1-4-15(16)10-13(3)17(18,11-12(15)2)14-8-6-5-7-9-14/h1,5-9,12-13,16H,10-11H2,2-3H3/t12-,13+,15+,17+/m0/s1
InChIKeyFSSILIJHVYHJBV-TZDHZFECSA-N
XLogP2.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol with MolForge

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Related Compounds

[(1S,2R,4S,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate
CID 23265401
[(1R,2R,4S,5R)-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-yl] acetate
CID 23266607
4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide
CID 21233726
trans-(1R,2R)-1-ethynyl-2-phenylcyclobutan-1-ol
CID 11958011
5-methyl-2-phenyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
CID 10105167
(2S,6S)-4-ethynyl-1-methyl-2,6-diphenylpiperidin-4-ol
CID 95906179
(1R,2R,4R,5S)-2,5-dimethyl-1-phenyl-1-selanylidene-1λ5-phosphinan-4-ol
CID 12590783
(1S,2R,5R)-5-methyl-2-phenyl-2-sulfanylidene-6-oxa-2λ5-phosphabicyclo[3.1.0]hexane
CID 11436036
trans-(1S,2R)-2,4,4-trimethyl-1-phenylcyclopentan-1-ol
CID 124681224
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708
2,3-dibromo-3,4-dimethyl-1-phenyl-1λ5-phospholane 1-oxide
CID 102258017
3,3,6,6-tetramethyl-1,2-diphenyl-1,2-bis(sulfanylidene)-1λ5,2λ5-diphosphinane
CID 132569703

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol?
The IUPAC name of (1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol (CID 12602535) is (1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol.
What is the SMILES notation for (1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol?
The canonical SMILES for (1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol is C#C[C@@]1(O)C[C@@H](C)[P@@](=S)(c2ccccc2)C[C@@H]1C.
What is the InChIKey of (1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol?
The InChIKey is FSSILIJHVYHJBV-TZDHZFECSA-N. The full InChI is InChI=1S/C15H19OPS/c1-4-15(16)10-13(3)17(18,11-12(15)2)14-8-6-5-7-9-14/h1,5-9,12-13,16H,10-11H2,2-3H3/t12-,13+,15+,17+/m0/s1.
What are the key properties of (1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol?
(1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol has a molecular weight of 278.36 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R)-4-ethynyl-2,5-dimethyl-1-phenyl-1-sulfanylidene-1λ5-phosphinan-4-ol is sourced from PubChem (CID 12602535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).