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1160188-05-5 molecular structure
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(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

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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
1160188-05-5
PubChem SID
164232006
PubChem CID
58730131

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O870055 external link Add to cart
PubChem 58730131 external link
Data Source Data ID Price
TRC
O870055 external link Add to cart Please log in.
Data Source Data ID
PubChem 58730131 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.661832  H Acceptors
H Donor 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
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O870055 external link
D-Biotin impurity. Used in the synthesis of D-Biotin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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