[(4-methoxyphenyl)(oxan-4-yl)sulfanylidene-λ5-phosphanyl]sulfanide; dichloromethane; morpholin-4-ium

• ChemBase ID: 153258
• Molecular Formular: C17H28Cl2NO3PS2
• Molecular Mass: 460.418881
• Monoisotopic Mass: 459.06252775
• SMILES: COc1ccc(cc1)P(=S)(C1CCOCC1)[S-].C1COCC[NH2+]1.C(Cl)Cl
• Canonical SMILES: C1COCC[NH2+]1.COc1ccc(cc1)P(=S)(C1CCOCC1)[S-].ClCCl
• InChI: InChI=1S/C12H17O2PS2.C4H9NO.CH2Cl2/c1-13-10-2-4-11(5-3-10)15(16,17)12-6-8-14-9-7-12;1-3-6-4-2-5-1;2-1-3/h2-5,12H,6-9H2,1H3,(H,16,17);5H,1-4H2;1H2
• InChIKey: HCHSTNNSCAKCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)(oxan-4-yl)sulfanylidene-λ^5-phosphanyl]sulfanide; dichloromethane; morpholin-4-ium
• IUPAC Traditional name: [(4-methoxyphenyl)(oxan-4-yl)sulfanylidene-λ^5-phosphanyl]sulfanide; methylene chloride; morpholin-4-ium
• Synonyms: P-(4-Methoxyphenyl)-P-4-morpholinyl-phosphinodithioic acid; compound with morpholine (1:1); morpholin-4-ium 4-methoxyphenyl(morpholino) phosphinodithioate dichloromethane complex; GYY4137 Dichloromethane complex

Database IDs

• PubChem SID: 162247397
• PubChem CID: 71311624

CALCULATED PROPERTIES

• Acid pKa: 9.232277
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1211226
• LogD (pH = 7.4): 2.1150982
• Log P: 2.1212
• Molar Refractivity: 80.2603 cm^3
• Polarizability: 32.051258 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥3 mg/mL
• Apperance: white to tan powder

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C11H16NO2PS2 · C4H9NO · xCH2Cl2

DETAILS

Sigma Aldrich - SML0100

Biochem/physiol Actions
GYY4137 is a small molecule releaser of H2S with vasodilator and antihypertensive activity. H2S has been found to be an important biological mediator with multiple effects on neuromodulation, hypertension, inflammation, and vascular tone. GYY4137 should prove useful in the study of the many and varied biological effects of H2S.