-
(3aS,6aR)-4-(5-oxohexyl)-hexahydro-1H-thieno[3,4-d]imidazolidin-2-one
-
ChemBase ID:
176096
-
Molecular Formular:
C11H18N2O2S
-
Molecular Mass:
242.33782
-
Monoisotopic Mass:
242.10889883
-
SMILES and InChIs
SMILES:
N1C(=O)N[C@H]2CSC(CCCCC(=O)C)[C@@H]12
Canonical SMILES:
CC(=O)CCCCC1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C11H18N2O2S/c1-7(14)4-2-3-5-9-10-8(6-16-9)12-11(15)13-10/h8-10H,2-6H2,1H3,(H2,12,13,15)/t8-,9?,10-/m0/s1
InChIKey:
YPKZJRGKHXINPU-SMILAEQMSA-N
-
Cite this record
CBID:176096 http://www.chembase.cn/molecule-176096.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(3aS,6aR)-4-(5-oxohexyl)-hexahydro-1H-thieno[3,4-d]imidazolidin-2-one
|
|
|
IUPAC Traditional name
|
(3aS,6aR)-4-(5-oxohexyl)-hexahydrothieno[3,4-d]imidazolidin-2-one
|
|
|
Synonyms
|
(3aS,4S,6aR)-Tetrahydro-4-(5-oxohexyl)-1H-thieno[3,4-d]imidazol-2(3H)-one
|
5-Oxohexyl Biotin
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
13.661832
|
H Acceptors
|
2
|
H Donor
|
2
|
LogD (pH = 5.5)
|
0.64904916
|
LogD (pH = 7.4)
|
0.649049
|
Log P
|
0.64904916
|
Molar Refractivity
|
63.602 cm3
|
Polarizability
|
25.043715 Å3
|
Polar Surface Area
|
58.2 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent