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95-29-4 molecular structure
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(1,3-benzothiazol-2-ylsulfanyl)bis(propan-2-yl)amine

ChemBase ID: 108349
Molecular Formular: C13H18N2S2
Molecular Mass: 266.42542
Monoisotopic Mass: 266.09114059
SMILES and InChIs

SMILES:
CC(C)N(Sc1nc2c(s1)cccc2)C(C)C
Canonical SMILES:
CC(N(C(C)C)Sc1nc2c(s1)cccc2)C
InChI:
InChI=1S/C13H18N2S2/c1-9(2)15(10(3)4)17-13-14-11-7-5-6-8-12(11)16-13/h5-10H,1-4H3
InChIKey:
ILSQBBRAYMWZLQ-UHFFFAOYSA-N

Cite this record

CBID:108349 http://www.chembase.cn/molecule-108349.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,3-benzothiazol-2-ylsulfanyl)bis(propan-2-yl)amine
IUPAC Traditional name
(1,3-benzothiazol-2-ylsulfanyl)diisopropylamine
Synonyms
N,N-DIISOPROPYLBENZOTHIAZOLE-2-SULFENAMIDE
CAS Number
95-29-4
EC Number
202-407-0
PubChem SID
162093960
PubChem CID
7228

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05207047 external link Add to cart Please log in.
Data Source Data ID
PubChem 7228 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.278982  LogD (pH = 7.4) 4.3066254 
Log P 4.306989  Molar Refractivity 74.0023 cm3
Polarizability 31.281452 Å3 Polar Surface Area 16.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
DL6330000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:27 expand Show data source
Safety Statements
S:36/37/39 expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05207047 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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