(5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1,3-DIENYL]THIOPHEN-2(5H)-ONE
Thuốc Gốc
Small Molecule
CTHH: C12H16O2S
PTK: 224.319
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
224.319
Monoisotopic mass
224.087100446
InChI
InChI=1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,13H,1-4H3/b6-5+,8-7+/t12-/m1/s1
InChI Key
InChIKey=FVTQYHVYLPKMOX-SJFBBLFCSA-N
IUPAC Name
(5R)-4-hydroxy-3,5-dimethyl-5-[(1E,3E)-2-methylpenta-1,3-dien-1-yl]-2,5-dihydrothiophen-2-one
Traditional IUPAC Name
(5R)-4-hydroxy-3,5-dimethyl-5-[(1E,3E)-2-methylpenta-1,3-dien-1-yl]thiophen-2-one
SMILES
C\C=C\C(\C)=C\[C@@]1(C)SC(=O)C(C)=C1O
Độ hòa tan
1.51e-01 g/l
logP
2.93
logS
-3.2
pKa (strongest acidic)
6.87
pKa (Strongest Basic)
-6.1
PSA
37.3 Å2
Refractivity
67.69 m3·mol-1
Polarizability
24.79 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
2
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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