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110221-26-6 molecular structure
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(2S,6R)-6-amino-2-(thiophen-2-yl)-1,4-thiazepan-5-one

ChemBase ID: 796635
Molecular Formular: C9H12N2OS2
Molecular Mass: 228.33438
Monoisotopic Mass: 228.03910501
SMILES and InChIs

SMILES:
S1[C@@H](CNC(=O)[C@H](C1)N)c1sccc1
Canonical SMILES:
O=C1NC[C@H](SC[C@@H]1N)c1cccs1
InChI:
InChI=1S/C9H12N2OS2/c10-6-5-14-8(4-11-9(6)12)7-2-1-3-13-7/h1-3,6,8H,4-5,10H2,(H,11,12)/t6-,8-/m0/s1
InChIKey:
JIKPFDXBWSSTCF-XPUUQOCRSA-N

Cite this record

CBID:796635 http://www.chembase.cn/molecule-796635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,6R)-6-amino-2-(thiophen-2-yl)-1,4-thiazepan-5-one
IUPAC Traditional name
(2S,6R)-6-amino-2-(thiophen-2-yl)-1,4-thiazepan-5-one
Synonyms
(2S,6R)-6-AMino-2-(2-thienyl)-1,4-thiazepan-5-one
CAS Number
110221-26-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3709 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3709 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.982744  H Acceptors
H Donor LogD (pH = 5.5) -1.9132959 
LogD (pH = 7.4) -0.22140862  Log P 0.51367027 
Molar Refractivity 59.0278 cm3 Polarizability 23.277954 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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