(5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE
Thuốc Gốc
Small Molecule
CTHH: C10H12O2S
PTK: 196.266
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
196.266
Monoisotopic mass
196.055800318
InChI
InChI=1S/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3/b6-5+/t10-/m1/s1
InChI Key
InChIKey=TXGVAQMIEXZDPM-BRAIEQGRSA-N
IUPAC Name
(5R)-5-[(1E)-buta-1,3-dien-1-yl]-4-hydroxy-3,5-dimethyl-2,5-dihydrothiophen-2-one
Traditional IUPAC Name
(5R)-5-[(1E)-buta-1,3-dien-1-yl]-4-hydroxy-3,5-dimethylthiophen-2-one
SMILES
CC1=C(O)[C@](C)(SC1=O)\C=C\C=C
Độ hòa tan
5.82e-01 g/l
logP
2.3
logS
-2.5
pKa (strongest acidic)
6.76
pKa (Strongest Basic)
-6.1
PSA
37.3 Å2
Refractivity
57.73 m3·mol-1
Polarizability
20.57 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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