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2008-41-5 molecular structure
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N,N-bis(2-methylpropyl)(ethylsulfanyl)formamide

ChemBase ID: 158272
Molecular Formular: C11H23NOS
Molecular Mass: 217.37142
Monoisotopic Mass: 217.15003536
SMILES and InChIs

SMILES:
CCSC(=O)N(CC(C)C)CC(C)C
Canonical SMILES:
CCSC(=O)N(CC(C)C)CC(C)C
InChI:
InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3
InChIKey:
BMTAFVWTTFSTOG-UHFFFAOYSA-N

Cite this record

CBID:158272 http://www.chembase.cn/molecule-158272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-bis(2-methylpropyl)(ethylsulfanyl)formamide
IUPAC Traditional name
sutan
Synonyms
S-Ethyl N,N-diisobutylthiocarbamate
Butylat
S-乙基-N,N-二异丁基硫代氨基甲酸酯
丁草特
CAS Number
2008-41-5
EC Number
217-916-3
MDL Number
MFCD00055338
Beilstein Number
1770420
PubChem SID
24868832
162252408
PubChem CID
16181

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
45363 external link Add to cart Please log in.
Data Source Data ID
PubChem 16181 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.532621  LogD (pH = 7.4) 3.532621 
Log P 3.532621  Molar Refractivity 64.4648 cm3
Polarizability 25.30375 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
RTECS
EZ7525000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3082 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20-51/53 expand Show data source
Safety Statements
60 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H332-H411 expand Show data source
GHS Precautionary statements
P273 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Gene Information
human ... EPHX2(2053)mouse ... Ephx2(13850) expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C11H23NOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 45363 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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