Tìm theo
4-Hydroxy-3,5-Dimethyl-5-(2-Methyl-Buta-1,3-Dienyl)-5h-Thiophen-2-One
Thuốc Gốc
Small Molecule
CAS: 82079-32-1
CTHH: C11H14O2S
PTK: 210.293
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C11H14O2S
Phân tử khối
210.293
Monoisotopic mass
210.071450382
InChI
InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1
InChI Key
InChIKey=SYQNUQSGEWNWKV-XUIVZRPNSA-N
IUPAC Name
(5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-2,5-dihydrothiophen-2-one
Traditional IUPAC Name
(5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2-one
SMILES
C\C(C=C)=C/[C@@]1(C)SC(=O)C(C)=C1O
Độ hòa tan
4.99e-01 g/l
logP
2.55
logS
-2.6
pKa (strongest acidic)
6.82
pKa (Strongest Basic)
-6.1
PSA
37.3 Å2
Refractivity
62.01 m3·mol-1
Polarizability
22.6 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
http://www.drugbank.ca/drugs/DB04302
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=445629
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505720
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C11165
ChemSpider
http://www.chemspider.com/Chemical-Structure.16744232.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50180132
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